(3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 155528149
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| Compound Synonyms | CHEMBL4460264 |
|---|---|
| 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,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPIKLQYERDVLLX-FNTRQBMGSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.98 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.225 |
| Compound Name | (3S,3aR,4R,6R,6aR,9aR,9bR)-4,6-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,9a,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 | -2.0708893999999995 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](C[C@@]([C@@H]3CC=C([C@@H]3[C@H]2OC1=O)C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients