[(3aS,5R,5aS,6R,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
PubChem CID: 132521540
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| Compound Synonyms | CHEMBL4780359 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aS,5R,5aS,6R,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVXMVPIXPQJTJQ-ZLIXFYNTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(3aS,5R,5aS,6R,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5318126 |
| Inchi | InChI=1S/C17H24O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7,10-15,19-20H,2,5-6H2,1,3-4H3/t7-,10+,11-,12+,13-,14-,15+,17-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](C[C@@H]3O)OC(=O)C)C)O)C(=C)C(=O)O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients