Basic information
- Standard SMILES
O=C(O)CCC(=O)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O- InChIKey
MUFAVRJITSENSB-LLDRYDLBSA-N- Molecular formula
- C29H28O15
- Average molar mass
- 616.5 g/mol
- Monoisotopic mass
- 616.1428202
Overview
1beta,5alpha-Bis[[3-(3,4-dihydroxyphenyl)propenoyl]oxy]-3beta-[[3-carboxypropionyl]oxy]-4beta-hydroxy-1alpha-cyclohexanecarboxylic acid has been reported in Arctium lappa with data available.
Names & identifiers
- Preferred name
- (1S,3R,4R,5R)-3-(3-carboxypropanoyloxy)-1,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid
- IUPAC
- (1S,3R,4R,5R)-3-(3-carboxypropanoyloxy)-1,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid
Names & synonyms
Compound NP-024808orb3170547AKOS040736977T127863
Database identifiers
- Nikkaji
- J677.528D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 255 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 14
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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