3,3'-di-O-Methylellagic acid
Basic information
- CAS
2239-88-5- Standard SMILES
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34- InChIKey
KLAGYIBJNXLDTL-UHFFFAOYSA-N- Molecular formula
- C16H10O8
- Average molar mass
- 330.24 g/mol
- Monoisotopic mass
- 330.03756727
Overview
3,3'-Di-O-methylellagic acid has been reported in Castanopsis fissa, Ovatus malisuctus, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,3'-di-O-Methylellagic acid
- IUPAC
- 6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
- English name
- 3,3'-di-O-methylellagic acid
- Molecular formula
- C16H10O8
- Molecular weight
- 330.25
Names & synonyms
3,3'-Di-O-methylellagic acid2239-88-56,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneDTXSID201769186,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneRefChem:90663DTXCID40994093,8-Di-O-methylellagic acid3,3-di-o-methylellagic acidCHEMBL487203MFCD010833422,7-Dihydroxy-3,8-dimethoxy-4,9-dioxapyrene-5,10-dione
Show more names
3,3'-di-O-methylella-di-O-methylellagic acid3,3'-Dimethoxy-4,4'-dihydroxybiphenyl-6,2':6',2-biscarbolactone[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
ellagic acid 3,3'-dimethyl ether2,7-Dihydroxy-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione3,3'-dimethoxyellagic acid3,8-Di-O-methylellagicacidOprea1_2648743,3'-dimethoxy ellagic acidSCHEMBL941032orb1684866
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 502
Physicochemical properties
- Melting point
- 330 · 330-331 °C
- Boiling point
- 675.2 · 675.2±55.0 °C(Predicted)
- Density
- 1.673 · 1.673±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 7.37 · 7.37±0.20(Predicted)
- color
- White to off-white
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Applications
Uses3,3'-Di-O-methylellagic acid obtained from Euphorbia adenochlora selectively inhibits the formation of acid-fastness in mycobacteria without retardation of their growth. 3,3'-di-O-methylellagic acid as a hepatoprotective compound is apparently due to its antioxidative effect[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…