[(1R,6S)-6-acetyloxy-1-hydroxycyclohexa-2,4-dien-1-yl]methyl benzoate
PubChem CID: 155547410
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| Compound Synonyms | CHEMBL4532729 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,6S)-6-acetyloxy-1-hydroxycyclohexa-2,4-dien-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUSRIKIFKZMYRQ-GOEBONIOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.354 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.937 |
| Compound Name | [(1R,6S)-6-acetyloxy-1-hydroxycyclohexa-2,4-dien-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.633582371428571 |
| Inchi | InChI=1S/C16H16O5/c1-12(17)21-14-9-5-6-10-16(14,19)11-20-15(18)13-7-3-2-4-8-13/h2-10,14,19H,11H2,1H3/t14-,16+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=CC=C[C@]1(COC(=O)C2=CC=CC=C2)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