2-((4aS,8R,8aR)-4a,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol
PubChem CID: 527206
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| Compound Synonyms | cis-Eudesm-6-en-11-ol, YAQHBZWQFWXJOL-UHFFFAOYSA-N, 2-((4aS,8R,8aR)-4a,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCCCCCC6C=CCC6))CO)C)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | YAQHBZWQFWXJOL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cis-eudesm-6-en-11-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 2-((4aS,8R,8aR)-4a,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3 |
| Smiles | CC1CCCC2(C1C=C(CC2)C(C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129 - 2. Outgoing r'ship
FOUND_INto/from Combretum Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409659