[(1S,2S,5R,6S)-2-acetyloxy-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 155556640
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4555009 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,5R,6S)-2-acetyloxy-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C16H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKPODZSPKRWFMX-ORIJERBGSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.352 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.87 |
| Compound Name | [(1S,2S,5R,6S)-2-acetyloxy-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5471840782608697 |
| Inchi | InChI=1S/C16H18O7/c1-10(17)23-13-8-7-12(18)14(19)16(13,21)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3/t12-,13+,14+,16-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C=C[C@H]([C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients