[(1R,2R,5S,6R)-2-chloro-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 155540287
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| Compound Synonyms | CHEMBL4516648 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5S,6R)-2-chloro-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C14H15ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTUVBNMTZBOERD-SFTQSGBHSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.884 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.687 |
| Compound Name | [(1R,2R,5S,6R)-2-chloro-1,5,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.72 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0028764000000003 |
| Inchi | InChI=1S/C14H15ClO5/c15-11-7-6-10(16)12(17)14(11,19)8-20-13(18)9-4-2-1-3-5-9/h1-7,10-12,16-17,19H,8H2/t10-,11+,12+,14-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H](C=C[C@@H]([C@H]2O)O)Cl)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