[(3R,3aS,4R,6aR,9aS,9bR)-6a-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 137651630
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| Compound Synonyms | CHEMBL4076018 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,3aS,4R,6aR,9aS,9bR)-6a-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQSLNHGHDHCJAK-BSRMBNRASA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.855 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.202 |
| Compound Name | [(3R,3aS,4R,6aR,9aS,9bR)-6a-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1240196 |
| Inchi | InChI=1S/C17H22O5/c1-8-5-6-17(20)9(2)7-12(21-11(4)18)13-10(3)16(19)22-15(13)14(8)17/h5,7,10,12-15,20H,6H2,1-4H3/t10-,12-,13+,14+,15-,17+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H](C=C([C@]3(CC=C([C@H]3[C@@H]2OC1=O)C)O)C)OC(=O)C |
| 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