(1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylic acid
PubChem CID: 20055932
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC34CC3CCCC24)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@H]C=C[C@@][C@][C@H]6[C@@]C)CCccocc5)))))))[C@H]C)CC6)))))C3))C=O)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC23CCCC(CCC2CCOC2)C3C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | C1=CC2CC23CCCC(CCc2ccoc2)C3C1 |
| Inchi Key | OUXWXNAPFVZXLX-LBXNTXCASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dodonic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC, CO, coc |
| Compound Name | (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylic acid |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O4/c1-13-3-8-19-12-20(19,17(22)23)9-5-15(21)16(19)18(13,2)7-4-14-6-10-24-11-14/h5-6,9-11,13,15-16,21H,3-4,7-8,12H2,1-2H3,(H,22,23)/t13-,15+,16-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]23C[C@@]2(C=C[C@@H]([C@@H]3[C@@]1(C)CCC4=COC=C4)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729