(3S,3aS,6R,6aS,9S,9aS,9bR)-6,6a,9-trihydroxy-3,6,9a-trimethyl-3,3a,4,5,9,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID: 12115382
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,6R,6aS,9S,9aS,9bR)-6,6a,9-trihydroxy-3,6,9a-trimethyl-3,3a,4,5,9,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHGOIKIPZYFTPB-IBVAQNNBSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.306 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.807 |
| Compound Name | (3S,3aS,6R,6aS,9S,9aS,9bR)-6,6a,9-trihydroxy-3,6,9a-trimethyl-3,3a,4,5,9,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7038832000000002 |
| Inchi | InChI=1S/C15H22O5/c1-8-9-4-6-13(2,18)15(19)7-5-10(16)14(15,3)11(9)20-12(8)17/h5,7-11,16,18-19H,4,6H2,1-3H3/t8-,9-,10-,11+,13+,14-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@]([C@@]3(C=C[C@@H]([C@]3([C@@H]2OC1=O)C)O)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Source_db:cmaup_ingredients