(3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 163093263
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPRXRHHDTFIRPL-KUKGVOQWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.105 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.481 |
| Compound Name | (3S,3aS,5R,8R,9aR,9bR)-5,8-dihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4724901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,10-14,16-17H,3-5H2,1-2H3/t7-,10-,11+,12+,13-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H](C(=C3C[C@H](C(=C)[C@@H]3[C@@H]2OC1=O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Multiradiatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nitida (Plant) Rel Props:Source_db:cmaup_ingredients