[(3aR,4R,5R,6S,6aS,7R,9aR,9bR)-5-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate
PubChem CID: 101701275
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4R,5R,6S,6aS,7R,9aR,9bR)-5-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C19H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQLSOZXAYWLVJD-YIJFICNYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.042 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.859 |
| Compound Name | [(3aR,4R,5R,6S,6aS,7R,9aR,9bR)-5-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8525366000000008 |
| Inchi | InChI=1S/C19H24O8/c1-7-6-11(25-9(3)20)14-12(7)16-13(8(2)18(23)27-16)15(22)17(19(14,5)24)26-10(4)21/h6,11-17,22,24H,2H2,1,3-5H3/t11-,12+,13-,14-,15-,16-,17-,19+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)O)C(=C)C(=O)O3)OC(=O)C |
| 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