1,3-Bis(2-carboxychromone-7-oxy)-2-hydroxypropane
Basic information
- CAS
16139-47-2- Standard SMILES
O=C(O)c1cc(=O)c2ccc(OCC(O)COc3ccc4c(=O)cc(C(=O)O)oc4c3)cc2o1- InChIKey
QFLQVUAJKXUXOF-UHFFFAOYSA-N- Molecular formula
- C23H16O11
- Average molar mass
- 468.4 g/mol
- Monoisotopic mass
- 468.06926132
Overview
RN given refers to parent cpd; structure given in first source
Names & identifiers
- Preferred name
- 1,3-Bis(2-carboxychromone-7-oxy)-2-hydroxypropane
- IUPAC
- 7-[3-(2-carboxy-4-oxochromen-7-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
- English name
- 1,3-bis(2-carboxychromone-7-oxy)-2-hydroxypropane
- Molecular formula
- C23H16O11
- Molecular weight
- 468.37
Names & synonyms
16139-47-21,3-Bis(2-carboxychromone-7-oxy)-2-hydroxypropaneDTXSID10167138RefChem:72493DTXCID70896291,3-bis(2-carboxychromone-7-oxy)-2-hydroxypropane, disodium salt7,7'-((2-Hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylic acid)7-{3-[(2-carboxy-4-oxo-4H-chromen-7-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acidSCHEMBL112449934H-1-Benzopyran-2-carboxylic acid, 7,7'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-7,7'-[(2-Hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-1-benzopyran-2-carboxylic acid)4H-1-Benzopyran-2-carboxylic acid, 7,7'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-
Database identifiers
- CAS
16139-47-2- PubChem CID
- 152131
- DTXSID
DTXSID10167138
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 835
Physicochemical properties
- Boiling point
- 749.7 · 749.7±60.0 °C(Predicted)
- Density
- 1.623 · 1.623±0.06 g/cm3(Predicted)
- pka
- 1.97 · 1.97±0.20(Predicted)
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Compound notes
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