(1S,2S,6S,7R,11S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-11-ol
PubChem CID: 14109432
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| Compound Synonyms | CHEMBL5286522 |
|---|---|
| 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 | CC1CCC2CC1C1CCCC21 |
| Np Classifier Class | Gymnomitrane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@][C@H][C@H]6[C@]C)CCC[C@]85C)))))))O))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2CC1C1CCCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,6S,7R,11S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-11-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC2CC1C1CCCC21 |
| Inchi Key | JKHYQMRSAYOHOA-LXFSFDBISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | gymnomitrol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1S,2S,6S,7R,11S)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecan-11-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/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]1([C@@]3(CCC(=C)[C@H]2[C@@H]3O)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 Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058