[(1S,2R,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 100853799
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| Compound Synonyms | CHEMBL4476171 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWCUZBLYCWUTRL-WIRSXHRWSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.813 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.524 |
| Compound Name | [(1S,2R,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0359236571428574 |
| Inchi | InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17-,18+,21+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)O)O |
| 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