(3R,3aR,5aR,9bS)-3a-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 56941573
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OC[C@H]C=O)O[C@@H][C@@]5O)CC[C@@]C6=CC)CCC6)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3CCCCC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,5aR,9bS)-3a-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3CCCC=C3C2O1 |
| Inchi Key | MZLCLGJDVOQTRG-OBCWZRDOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 11alpha,13-dihydro-7alpha,13-dihydroxyfrullanolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC(C)=O |
| Compound Name | (3R,3aR,5aR,9bS)-3a-hydroxy-3-(hydroxymethyl)-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-9-4-3-5-14(2)6-7-15(18)10(8-16)13(17)19-12(15)11(9)14/h10,12,16,18H,3-8H2,1-2H3/t10-,12-,14+,15+/m0/s1 |
| Smiles | CC1=C2[C@H]3[C@@](CC[C@]2(CCC1)C)([C@H](C(=O)O3)CO)O |
| 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 Sphaeranthus Indicus (Plant) Rel Props:Reference:ISBN:9788185042145