Basic information
- CAS
65520-51-6- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)c(O)c4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
CPADUELZCFSWDX-PYXJVEIZSA-N- Molecular formula
- C27H34O15
- Average molar mass
- 598.5 g/mol
- Monoisotopic mass
- 598.18977037
Names & identifiers
- Preferred name
- Neoeriocitrin dihydrochalcone
- IUPAC
- 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
Names & synonyms
65520-51-6Neoeriocitrin dihydrochalconeSCHEMBL20437866SCHEMBL30834830DTXSID009841191-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 2-O-(6-deoxyhexopyranosyl)hexopyranoside
Database identifiers
- CAS
65520-51-6- PubChem CID
- 149271
- DTXSID
DTXSID00984119
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 256 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 866
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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