(1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
PubChem CID: 162940059
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKLWFHNILDKQCY-QGMIFYJMSA-N |
| Fcsp3 | 0.375 |
| Logs | -0.681 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.206 |
| Compound Name | (1R,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0067343999999996 |
| Inchi | InChI=1S/C16H18O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,9,12-13,15,17-19,21H,6-7H2,(H,22,23)/t9-,12-,13-,15-/m1/s1 |
| Smiles | C1[C@H](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients