[(3aR,4S,6R,6aR,7S,9aS,9bR)-6-hydroxy-7-methoxy-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: 163012956
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6R,6aR,7S,9aS,9bR)-6-hydroxy-7-methoxy-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 | 0.8 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INKIXUROUCXRIZ-RCJHLRBMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.723 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.673 |
| Compound Name | [(3aR,4S,6R,6aR,7S,9aS,9bR)-6-hydroxy-7-methoxy-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 | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2378808000000006 |
| Inchi | InChI=1S/C18H24O6/c1-8-6-11(22-5)15-13(8)16-14(9(2)17(20)24-16)12(23-10(3)19)7-18(15,4)21/h6,11-16,21H,2,7H2,1,3-5H3/t11-,12-,13+,14+,15-,16+,18+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]2[C@@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)C(=C)C(=O)O3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Source_db:cmaup_ingredients