(1R,8S,8aS)-3,6-dimethyl-1-propan-2-yl-4,7,8,8a-tetrahydro-2H-azulene-1,8-diol
PubChem CID: 101526914
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCC=CC)C[C@@][C@@H]5[C@H]C%10)O)))O)CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,8aS)-3,6-dimethyl-1-propan-2-yl-4,7,8,8a-tetrahydro-2H-azulene-1,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CCC2=CCCC2CC1 |
| Inchi Key | JKNXGCVENPOKDP-SOUVJXGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ferujaesenol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | (1R,8S,8aS)-3,6-dimethyl-1-propan-2-yl-4,7,8,8a-tetrahydro-2H-azulene-1,8-diol |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-9(2)15(17)8-11(4)12-6-5-10(3)7-13(16)14(12)15/h5,9,13-14,16-17H,6-8H2,1-4H3/t13-,14-,15+/m0/s1 |
| Smiles | CC1=CCC2=C(C[C@]([C@@H]2[C@H](C1)O)(C(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 Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9788185042145