alpha-Biotol
PubChem CID: 11063977
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| Compound Synonyms | 19902-30-8, alpha-Biotol, (1S,2R,4S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-ol, (1S)-2,3,4,7,8,8abeta-Hexahydro-3beta,6,8,8-tetramethyl-1H-3aalpha,7alpha-methanoazulen-1beta-ol, (1S,2R,4S,5S,7S)-2,6,6,8-tetramethyltricyclo(5.3.1.01,5)undec-8-en-4-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 | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@H][C@@][C@@H]5CC)C)[C@@H]C5)C=CC7))C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC3(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBSHMGYCMVPNRU-MCZMQQNQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.061 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.253 |
| Synonyms | alpha-biotol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | alpha-Biotol |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.2663072 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C)O |
| Nring | 3.0 |
| 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 Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thuja Orientalis (Plant) Rel Props:Source_db:npass_chem_all