[(1S,2S,5R,6S)-1,2,5,6-tetrahydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 155546169
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| Compound Synonyms | CHEMBL4530874 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,5R,6S)-1,2,5,6-tetrahydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHAIFDATDXQRSM-UHXUPSOCSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.864 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.411 |
| Compound Name | [(1S,2S,5R,6S)-1,2,5,6-tetrahydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0884112 |
| Inchi | InChI=1S/C14H16O6/c15-10-6-7-11(16)14(19,12(10)17)8-20-13(18)9-4-2-1-3-5-9/h1-7,10-12,15-17,19H,8H2/t10-,11+,12+,14+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H](C=C[C@H]([C@@H]2O)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