[(1R,2R,5S,6R)-5-acetyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 155542742
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| Compound Synonyms | CHEMBL4521810 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5S,6R)-5-acetyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C16H17ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEEMXVYHDPMVQJ-NHIYQJMISA-N |
| Fcsp3 | 0.375 |
| Logs | -3.226 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.344 |
| Compound Name | [(1R,2R,5S,6R)-5-acetyloxy-2-chloro-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.071 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.75 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4679492782608694 |
| Inchi | InChI=1S/C16H17ClO6/c1-10(18)23-12-7-8-13(17)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,19,21H,9H2,1H3/t12-,13+,14+,16-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=C[C@H]([C@]([C@@H]1O)(COC(=O)C2=CC=CC=C2)O)Cl |
| 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