[(3aR,4S,9S,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 163034506
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,9S,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUVGPNXZXSQDBI-PFFSRIRZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.045 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.144 |
| Compound Name | [(3aR,4S,9S,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1493203999999997 |
| Inchi | InChI=1S/C17H20O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,12-15,20H,2,7H2,1,3-4H3/t12-,13+,14-,15-,17-/m0/s1 |
| Smiles | CC1=C2C=C[C@]([C@@H]2[C@@H]3[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O3)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Cultrata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Primula Malacoides (Plant) Rel Props:Source_db:cmaup_ingredients