(3S,3aS,5aS,6R,9aR,9bS)-Decahydro-6,9a-dihydroxy-3,5a-dimethyl-9-methylenenaphtho[1,2-b]furan-2(3H)-one
PubChem CID: 14413453
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| Compound Synonyms | (3S,3aS,5aS,6R,9aR,9bS)-Decahydro-6,9a-dihydroxy-3,5a-dimethyl-9-methylenenaphtho[1,2-b]furan-2(3H)-one, (3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo(g)(1)benzofuran-2-one, (3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one, (3S,3aS,5aS,6R,9aR,9bS)-Decahydro-6,9a-dihydroxy-3,5a-dimethyl-9-methylenenaphtho(1,2-b)furan-2(3H)-one, DTXSID201111806 |
|---|---|
| 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 | CC1CC2CCC3CCCC(C)C3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@@H]5C))CC[C@@][C@]6O)C=C)CC[C@H]6O))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3CC(O)OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3CC(=O)OC3C12 |
| Inchi Key | CJLHTKGWEUGORV-HRSNZQSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | artemin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | (3S,3aS,5aS,6R,9aR,9bS)-Decahydro-6,9a-dihydroxy-3,5a-dimethyl-9-methylenenaphtho[1,2-b]furan-2(3H)-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C)[C@@]3([C@H]2OC1=O)O)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 Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279