[(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 155556922
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| Compound Synonyms | CHEMBL4556140 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBFAMVDHSGIPNA-UGTOYMOASA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.999 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.565 |
| Compound Name | [(1R,2R,5R,6S)-2-acetyloxy-5-benzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4929618129032263 |
| Inchi | InChI=1S/C23H22O8/c1-15(24)30-19-13-12-18(31-22(27)17-10-6-3-7-11-17)20(25)23(19,28)14-29-21(26)16-8-4-2-5-9-16/h2-13,18-20,25,28H,14H2,1H3/t18-,19-,20+,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C[C@H]([C@@H]([C@@]1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients