Basic information
- CAS
166019-50-7- Standard SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O- InChIKey
FBSKJMQYURKNSU-QJDQKFITSA-N- Molecular formula
- C29H36O15
- Average molar mass
- 624.6 g/mol
- Monoisotopic mass
- 624.20542044
Names & identifiers
- Preferred name
- [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
- IUPAC
- [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Names & synonyms
DTXSID001103843AKOS032962034166019-50-7I(2)-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-I+/--L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate]
Database identifiers
- CAS
166019-50-7- PubChem CID
- 73592
- DTXSID
DTXSID001103843
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 936
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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