alpha-Caryophyllene alcohol
PubChem CID: 521185
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| Compound Synonyms | alpha-Caryophyllene alcohol, 4586-22-5, Caryophyllenolexcloveleafoil, 4,8-Methanoazulen-9-ol, decahydro-2,2,4,8-tetramethyl-, stereoisomer, .alpha.-Caryophyllene alcohol, DTXSID0063529, 4,8-Methanoazulen-9-ol, 1,2,3,3a.alpha.,4,5,6,7,8,8a.alpha.-decahydro-2,2,4.beta.,8.beta.-tetramethyl-, 1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol, 1,4,4,7-tetramethyltricyclo[5.3.1.0^{2,6}]undecan-11-ol, 1,4,4,7-tetramethyltricyclo(5.3.1.02,6)undecan-11-ol, 1,4,4,7-tetramethyltricyclo(5.3.1.0^(2,6))undecan-11-ol, Decahydro-2,2,4,8-tetramethyl-4,8-methanoazulen-9-ol, stereoisomer, 1,2,3,3aalpha,4,5,6,7,8,8aalpha-Decahydro-2,2,4beta,8beta-tetramethyl-4,8-methanoazulen-9-ol, 4,8-Methanoazulen-9-ol, 1,2,3,3aalpha,4,5,6,7,8,8aalpha-decahydro-2,2,4beta,8beta-tetramethyl-, SCHEMBL1245130, DTXCID7040449, NS00128658, Q67879663 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC21 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | OCCC)CCCC6C)CC7CCC5)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)C1CCCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC(C1)C1CCCC21 |
| Inchi Key | MJYUBUQHKCAJQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | alpha-caryophyllene alcohol, α-caryophyllene alcohol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | alpha-Caryophyllene alcohol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3 |
| Smiles | CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Piper Wallichii (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486 - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1562387