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Linalool oxide pyranoid, (+/-)-

PubChem CID: 26396

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Compound Synonyms 14049-11-7, 2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-ol, 6-ethenyl-2,2,6-trimethyloxan-3-ol, 2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, Linalool Oxide Pyranoid, 2,2,6-Trimethyl-6-vinyltetrahydropyran-3-ol, Linalool oxide pyranoside, 3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyran, 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, Linalool oxide pyranoid, (+/-)-, EINECS 237-889-1, Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyran-3-ol, CJQ633A12A, DTXSID00864462, 2H-Pyran-3-ol, 6-ethenyl-tetrahydro-2,2,6-trimethyl-, 2,6,6-trimethyl-2-vinyl-5-hydroxytetrahydropyran, Cnidiol C, Epoxylinalol, 6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-ol, linalool oxide (pyranoid), UNII-CJQ633A12A, Linalool oxide I (pyranoid), linalool pyran oxide, MFCD06200770, epoxylinalool (pyranoid), Linalool oxide II (pyranoid), SCHEMBL309187, (Z)-Linalool oxide (pyranoid), LINALOOL OXIDE, PYRANOID, FEMA NO. 4593, DTXCID00213173, CHEBI:144708, AKOS006281160, AS-68747, CS-0446068, NS00051774, T2605, D92625, 2,2,6-trimethyl-6-vinyl tetrahydro-2H-pyran-3-ol, 3-hydroxy-2,2,6-trimethyl-6-vinyl tetrahydropyran, 6-ethenyl-2,2,6-trimethyl tetrahydro-2H-pyran-3-ol, 6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-Pyran-3-ol, 6-Ethenyltetrahydro-2,2,6-trimethyl-2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-2h-pyran-3(4h)-one, linalool oxide C (2,6,6-trimethyl-2-vinyl-5-hydroxytetrahydropyran), 237-889-1
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Acyclic monoterpenoids
Deep Smiles C=CCC)CCCCO6)C)C))O
Heavy Atom Count 12.0
Classyfire Class Oxanes
Description Constituent of Citrus subspecies This is the pyranoid form of linalool oxide, there are 4 possible stereo-isomers. [FooDB]. Linalool 3,7-oxide is found in citrus.
Scaffold Graph Node Level C1CCOCC1
Isotope Atom Count 0.0
Molecular Complexity 186.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6-ethenyl-2,2,6-trimethyloxan-3-ol
Prediction Hob 1.0
Class Oxanes
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.4
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C10H18O2
Scaffold Graph Node Bond Level C1CCOCC1
Prediction Swissadme 1.0
Inchi Key BCTBAGTXFYWYMW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -1.703
Rotatable Bond Count 1.0
Logd 1.411
Synonyms 2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-ol, 2,6,6-trimethyl-2-vinyl-5-hydroxytetrahydropyran, 2H-Pyran-3-ol, 6-ethenyl-tetrahydro-2,2,6-trimethyl-, 2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, 3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyran, 6-Ethenyl-3,4,5,6-tetrahydro-2,2,6-trimethyl-2H-pyran-3-ol, 6-Ethenyl-tetrahydro-2,2,6-trimethyl-2H-pyran-3-ol, 6-Ethenyltetrahydro-2,2,6-trimethyl-2H-pyran-3-ol, Cnidiol C, Linalool 3,7-oxide, Linalool oxide pyranoside, Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyran-3-ol, 2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyran, 6-ethenyltetrahydro-2,2,6-Trimethyl-2H-pyran-3-ol, tetrahydro-2,2,6-Trimethyl-6-vinyl-2H-pyran-3-ol, 2,6,6-trimethyl-2-vinyl-5-hydroxy-tetrahydropyran, cnidiol c, epoxylinalol
Esol Class Very soluble
Functional Groups C=CC, CO, COC
Compound Name Linalool oxide pyranoid, (+/-)-
Kingdom Organic compounds
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
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.7304623999999997
Inchi InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
Smiles CC1(C(CCC(O1)(C)C=C)O)C
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Oxanes
Np Classifier Superclass Monoterpenoids

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