[(3aR,4R,6R,6aR,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 44566961
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| Compound Synonyms | CHEMBL465306 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,6R,6aR,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKHQGANNIBTMQA-XCVVTDSGSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.596 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.284 |
| Compound Name | [(3aR,4R,6R,6aR,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4870420000000006 |
| Inchi | InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18-,19-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1C[C@@]([C@@H]2CC(=O)[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all