(3R,3aR,6R,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID: 163076608
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 | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,6R,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSOYDVICJGNUTP-NXRJXUGASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.457 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.992 |
| Compound Name | (3R,3aR,6R,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1117839999999997 |
| Inchi | InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@](C3=C([C@H]2OC1=O)[C@@](CC3=O)(C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients