[(3aS,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 10829662
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHABOTPTVJEHOU-HFWZRJBFSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.323 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.019 |
| Compound Name | [(3aS,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9649134 |
| Inchi | InChI=1S/C17H22O6/c1-7-5-6-10-11(7)13-12(8(2)16(20)23-13)14(22-9(3)18)15(19)17(10,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11+,12+,13-,14-,15-,17+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)O)OC(=O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castanea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients