(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-ol
PubChem CID: 101615233
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| 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 | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@@H]C=CC)[C@@H]C[C@H]6CC)C))))O)))CC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CCCC=C2CC1 |
| Inchi Key | SZLBILANKSILEW-RRFJBIMHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3β-hydroxy-δ-cadinene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=CC, CO |
| Compound Name | (2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7,9,13-16H,5-6,8H2,1-4H3/t13-,14+,15+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](C[C@H](C(=C2CC1)C)O)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
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070109