[(3aS,5aR,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
PubChem CID: 162922239
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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 | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5aR,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLSCGWSBZMOKAA-OJTIBXMRSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.964 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.589 |
| Compound Name | [(3aS,5aR,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-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 | -2.3886196 |
| Inchi | InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12-,13+,14-,15-,17+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients