[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 163030683
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOUUZSVTQKJJSX-IHIZVTIOSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.115 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.775 |
| Compound Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.143666600000002 |
| Inchi | InChI=1S/C24H36O9/c1-14-8-10-19(11-9-14)24(6,12-7-13-25)33-23-22(32-18(5)28)21(31-17(4)27)20(15(2)29-23)30-16(3)26/h8,13,15,19-23H,7,9-12H2,1-6H3/t15-,19-,20+,21+,22-,23+,24+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CCC=O)[C@H]2CCC(=CC2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients