(3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 102176997
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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 | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEZSHBCEDJAVDJ-SMIAHKDHSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.026 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.437 |
| Compound Name | (3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3039894 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)10(7)6-11(16)12(15)17/h6-9,11-13,16-17H,4-5H2,1-3H3/t7-,8-,9-,11-,12-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H](C(=O)O[C@H]2[C@]3(C1=C[C@@H]([C@@H]3O)O)C)C |
| 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