(1S,2R,5R,6R,9R)-2,6,10,10-tetramethyltricyclo[7.2.0.02,5]undecan-6-ol
PubChem CID: 14657398
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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 | C1CC2CCC2C2CCC2C1 |
| Np Classifier Class | Presilphiperfolane and Probotryane sesquiterpenoids |
| Deep Smiles | CCC)C[C@H][C@H]4CC[C@@][C@H][C@]7C)CC4))))C)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCC2C2CCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5R,6R,9R)-2,6,10,10-tetramethyltricyclo[7.2.0.02,5]undecan-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC2C2CCC2C1 |
| Inchi Key | CPLGPDHGFNXBOA-BUONHZGMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5,8-cyclocaryophyllan-4-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1S,2R,5R,6R,9R)-2,6,10,10-tetramethyltricyclo[7.2.0.02,5]undecan-6-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1 |
| Smiles | C[C@]12CC[C@H]1[C@](CC[C@@H]3[C@@H]2CC3(C)C)(C)O |
| 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 Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215