(3S,3aS,6aR,9R,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID: 101713118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,6aR,9R,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXNSRUQZUQFDQO-HZTOAZILSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.462 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.441 |
| Compound Name | (3S,3aS,6aR,9R,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8143839999999996 |
| Inchi | InChI=1S/C15H20O5/c1-7-3-4-9-8(2)14(18)20-13(9)12-10(7)5-11(17)15(12,19)6-16/h8-10,12-13,16,19H,1,3-6H2,2H3/t8-,9-,10-,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H]3CC(=O)[C@@]([C@@H]3[C@H]2OC1=O)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients