6-O-caffeoyl-beta-glucose
PubChem CID: 101419460
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| Compound Synonyms | 6-O-(E)-Caffeoylglucopyranose, 6-O-caffeoyl-beta-glucose, 209797-79-5, AKOS040763438 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVVFTHAOTNXPOZ-VHCZEJTMSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.675 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.472 |
| Compound Name | 6-O-caffeoyl-beta-glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5085599999999997 |
| Inchi | InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients