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5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol

PubChem CID: 529304

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Compound Synonyms cis-Linaloloxide, 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol, 15249-35-1, Oxiranepropanol,alpha-ethenyl-alpha,3,3-trimethyl-(9CI), 5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-penten-3-ol, 2-Furanmethanol,5-ethenyltetrahydro-a,a,5-trimethyl-, LINALOL OXIDE, 6,7-Epoxy-3,7-dimethyl-1-octen-3-ol, SCHEMBL111541, CHEMBL2228375, AKOS015905686, 5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-penten-3-ol #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 32.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC1
Np Classifier Class Acyclic monoterpenoids
Deep Smiles C=CCCCCOC3C)C))))))O)C
Heavy Atom Count 12.0
Classyfire Class Organooxygen compounds
Description 6,7-epoxylinalool is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CO1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 186.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C10H18O2
Scaffold Graph Node Bond Level C1CO1
Prediction Swissadme 1.0
Inchi Key SATQWIIUJKWZNO-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Rotatable Bond Count 4.0
Synonyms 2-Oxiranepropanol, a-ethenyl-a,3,3-trimethyl-, 6,7-Epoxylinalool, Linalool 6,7-oxide, (z)-linalol oxide, 5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-penten-3-ol, Cis-linalol oxide (f), Cis-linalol oxide (furanoid), Cis-linalol oxide fur., 6,7-epoxy-linalool
Esol Class Very soluble
Functional Groups C=CC, CC1OC1(C)C, CO
Compound Name 5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
Prediction Hob Swissadme 1.0
Exact Mass 170.131
Formal Charge 0.0
Monoisotopic Mass 170.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 170.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.5324623999999998
Inchi InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3
Smiles CC1(C(O1)CCC(C)(C=C)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Acmella Oleracea (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Amomum Aromaticum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Amomum Compactum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Reference:
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  • 51. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Caesalpinia Japonica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Caryocar Villosum (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Cayratia Japonica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Chaerophyllum Villosum (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Chionographis Japonica (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 67. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Cleyera Japonica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Elaichi Amomum (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Hedychium Villosum (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Lonicera Angustifolia (Plant) Rel Props:Reference:
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  • 108. Outgoing r'ship FOUND_IN to/from Lonicera Caerulea (Plant) Rel Props:Reference:
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  • 119. Outgoing r'ship FOUND_IN to/from Lonicera Macranthoides (Plant) Rel Props:Reference:
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  • 150. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
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  • 154. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 155. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 156. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
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  • 165. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
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  • 167. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
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  • 169. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
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  • 171. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
  • 172. Outgoing r'ship FOUND_IN to/from Solanum Villosum (Plant) Rel Props:Reference:
  • 173. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
  • 174. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
  • 175. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 176. Outgoing r'ship FOUND_IN to/from Spilanthes Oleracea (Plant) Rel Props:Reference:
  • 177. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 181. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 183. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 186. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
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