(Z)-2-[2-[(1R,2R,3aS,8aS)-1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID: 102239975
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Deep Smiles | OC/C=C/CC[C@@]CO))[C@H]C)C[C@][C@@H]5CCC=CC7)C))))))CO))))))))CO |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-2-[2-[(1R,2R,3aS,8aS)-1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H34O4 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2CC1 |
| Inchi Key | FCKGLSONUYBLLE-OHWVBOLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | portulol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | (Z)-2-[2-[(1R,2R,3aS,8aS)-1,3a-bis(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulen-1-yl]ethyl]but-2-ene-1,4-diol |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Reference:ISBN:9788185042138