2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-ol
PubChem CID: 101281096
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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 | C1CC2C3CCCC2C3C1 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H][C@H][C@@H]6C4C)CC[C@H]6CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2C3CCCC2C3C1 |
| Inchi Key | IKIHFZGZEWTHEQ-JZQBXTLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-copaen-11-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 2-[(1S,2S,3R,7S)-6,8-dimethyl-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13-,15?/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@H]3[C@@H]1C2(CC[C@H]3C(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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263