[(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 44477821
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXHCRRBMSROPJF-WWKHQLGGSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.883 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.104 |
| Compound Name | [(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7632126000000001 |
| Inchi | InChI=1S/C17H24O6/c1-7-5-11(22-9(3)18)13-8(2)16(20)23-15(13)14-10(7)6-12(19)17(14,4)21/h8,11-15,19,21H,5-6H2,1-4H3/t8-,11+,12+,13-,14+,15+,17+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](CC(=C3C[C@@H]([C@]([C@@H]3[C@H]2OC1=O)(C)O)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients