[(3aS,4R,5R,6S,6aR,8R,9bS)-5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 10667462
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aR,8R,9bS)-5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTQJIRXXEDGVRG-LEUZWMKNSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.537 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.465 |
| Compound Name | [(3aS,4R,5R,6S,6aR,8R,9bS)-5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.487136600000001 |
| Inchi | InChI=1S/C19H24O8/c1-7-12(22)6-11-13(7)15-14(8(2)18(23)27-15)16(25-9(3)20)17(19(11,5)24)26-10(4)21/h11-12,14-17,22,24H,2,6H2,1,3-5H3/t11-,12-,14+,15-,16-,17-,19+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1O)[C@]([C@@H]([C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C)OC(=O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients