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Limonene diepoxide

PubChem CID: 232703

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Compound Synonyms Limonene dioxide, 96-08-2, Limonene diepoxide, Dipentene dioxide, Dipentene oxide, 1-Methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane, Dipentene diepoxide, Unox epoxide 269, Unox 269, Epoxide 269, Unoxat epoxide 269, diepoxylimonene, 1,2,8,9-Diepoxylimonene, p-Menthane, 1,2:8,9-diepoxy-, Menthane, 1,2:8,9-diepoxy-, .alpha.-Limonene diepoxide, 6-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane, 1,2:8,9-DIEPOXY-P-MENTHANE, 1-METHYL-4-(2-METHYLOXIRANYL)-7-OXABICYCLO[4.1.0]HEPTANE, M6TUW5WEJ9, NSC 30545, 1-Methyl-4-(2-methyloxiranyl)-7-oxabicyclo(4.1.0)heptane, HSDB 5298, EINECS 202-475-1, NSC-30545, NSC-54753, 7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(2-methyloxiranyl)-, BRN 0107989, AI3-26044, MLS002639331, 7-Oxabicyclo(4.1.0)heptane, 1-methyl-4-(2-methyloxiranyl)-, 4-(1,2-Epoxy-1-methylethyl)-1-methyl-7-oxabicyclo(4.1.0)heptane, 5-19-01-00324 (Beilstein Handbook Reference), 7-Oxabicyclo(4.1.0)heptane, 4-(1,2-epoxy-1-methylethyl)-1-methyl-, 1,9-Diepoxylimonene, LIMONENE 1,2:8,9-DIEPOXIDE, 1,9-Diepoxy-p-menthane, 7-Oxabicyclo(4.1.0)heptane, 1-methyl-4-(2-methyl-2-oxiranyl)-, 1,2:8,9-DIEPOXY-P-MENTHANE [HSDB], Menthane,2:8,9-diepoxy-, p-Menthane,2:8,9-diepoxy-, 1,2-EPOXY-1-METHYL-4-(1-METHYLEPOXYETHYL)CYCLOHEXANE, 1,2-EPOXY-4-(2-METHYLOXIRANYL)-1-METHYLCYCLOHEXANE, WLN: T36 BOTJ A1 E- BT3OTJ B1, UNII-M6TUW5WEJ9, 1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo(4.1.0)heptane, 7-Oxabicyclo[4.1.0]heptane,2-epoxy-1-methylethyl)-1-methyl-, 4-(1,2-Epoxy-1-methylethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane, 7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(2-methyl-2-oxiranyl)-, alpha-Limonene diepoxide, 1,2,8,9Diepoxylimonene, 1,2:8,9Diepoxypmenthane, 1,2:8,9-Diepoxylimonene, Menthane, 1,2:8,9diepoxy, pMenthane, 1,2:8,9diepoxy, SCHEMBL215026, ( not+/-)-Limonene diepoxide, 1,2,8,9-diepoxy-p-menthane, CHEMBL1880461, NSC30545, NSC54753, MFCD00022353, AKOS006272591, FM106422, NCI60_002581, SMR001548776, DB-301487, G77464, 1Methyl4(2methyloxiranyl)7oxabicyclo(4.1.0)heptane, Q27283565, 7Oxabicyclo(4.1.0)heptane, 1methyl4(2methyloxiranyl), 4(1,2Epoxy1methylethyl)1methyl7oxabicyclo(4.1.0)heptane, 7-Oxabicyclo4.1.0heptane, 1-methyl-4-(2-methyloxiranyl)-, 7Oxabicyclo(4.1.0)heptane, 4(1,2epoxy1methylethyl)1methyl, 1-Methyl-4-(2-methyl-2-oxiranyl)-7-oxabicyclo[4.1.0]heptane #, 202-475-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC1C1CCC2CC2C1
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles CCOC3))CCCCCC6)O3))C
Heavy Atom Count 12.0
Classyfire Class Oxepanes
Description (±)-limonene diepoxide is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (±)-limonene diepoxide is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-limonene diepoxide can be found in wild celery, which makes (±)-limonene diepoxide a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CC2OC2CC1C1CO1
Isotope Atom Count 0.0
Molecular Complexity 228.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O89049, O75496
Iupac Name 1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Prediction Hob 1.0
Class Oxepanes
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.1
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C10H16O2
Scaffold Graph Node Bond Level C1CC2OC2CC1C1CO1
Prediction Swissadme 0.0
Inchi Key RBHIUNHSNSQJNG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -1.677
Rotatable Bond Count 1.0
Logd 0.961
Synonyms (±)-Limonene diepoxide, 1-Methyl-4-(2-methyloxiranyl)-7-oxabicyclo[4.1.0]heptane, 9CI, 1,2:8,9-Diepoxymethane, Dipentene diepoxide, dipentene oxide, limonene diepoxide, limonene dioxide
Esol Class Very soluble
Functional Groups CC1(C)CO1, CC1OC1(C)C
Compound Name Limonene diepoxide
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 168.115
Formal Charge 0.0
Monoisotopic Mass 168.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 168.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.5415631999999995
Inchi InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
Smiles CC12CCC(CC1O2)C3(CO3)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Oxepanes
Np Classifier Superclass Monoterpenoids

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