5-Azulenemethanol, 1,2,3,3a,4,5,6,7(or 1,2,3,4,5,6,7,8)-octahydro-alpha,alpha,3,8-tetramethyl-
PubChem CID: 90785
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| Compound Synonyms | Bulnesol, DTXSID9052472, Guai-1(10)-en-11-ol, 5-Azulenemethanol, 1,2,3,3a,4,5,6,7-octahydro-alpha,alpha,3,8-tetramethyl-, (3S,3aS,5R)-, 5-Azulenemethanol, 1,2,3,3a,4,5,6,7(or 1,2,3,4,5,6,7,8)-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, 5-Azulenemethanol, 1,2,3,3a,4,5,6,7-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,3aS,5R)-, 22451-73-6, Bullnesol, 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol, SCHEMBL6511521, 2-(3,8-Dimethyl-1,2,3,3a,4,5,6,7-octahydro-5-azulenyl)-2-propanol #, DTXCID6031045, G89002, Q67879762 |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCCCC=CC)CCCCC%107))CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of guaiac wood oil (Bulnesia sarmienti)and is) also from Ferula subspecies Bulnesol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=C2CCCC2CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGOFSGDSFQNIAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.701 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.8 |
| Synonyms | Bullnesol, Bulnesol, Guai-1(10)-en-11-ol, bulnesol, guai-1(10)-en-11-ol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | 5-Azulenemethanol, 1,2,3,3a,4,5,6,7(or 1,2,3,4,5,6,7,8)-octahydro-alpha,alpha,3,8-tetramethyl- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9860064 |
| Inchi | InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3 |
| Smiles | CC1CCC2=C(CCC(CC12)C(C)(C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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