[(1R,2R,5R,6S)-2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 26113839
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4435507 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5R,6S)-2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEYWXBQABUNMMN-DFIMXKNXSA-N |
| Fcsp3 | 0.1785714285714285 |
| Logs | -4.595 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.606 |
| Compound Name | [(1R,2R,5R,6S)-2,5-dibenzoyloxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.941150400000001 |
| Inchi | InChI=1S/C28H24O8/c29-24-22(35-26(31)20-12-6-2-7-13-20)16-17-23(36-27(32)21-14-8-3-9-15-21)28(24,33)18-34-25(30)19-10-4-1-5-11-19/h1-17,22-24,29,33H,18H2/t22-,23-,24+,28+/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)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients