3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 192423
• Molecular Formular: C18H12O7
• Molecular Mass: 340.28368
• Monoisotopic Mass: 340.05830272
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H12O7/c19-10-2-3-11-13(8-10)25-17(18(21)22)15(16(11)20)9-1-4-12-14(7-9)24-6-5-23-12/h1-4,7-8,19H,5-6H2,(H,21,22)
• InChIKey: LVCGYXMMGGVONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164248333
• PubChem CID: 5417006

CALCULATED PROPERTIES

• Acid pKa: 1.8598651
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1888648
• LogD (pH = 7.4): -2.3068933
• Log P: 2.174762
• Molar Refractivity: 85.9838 cm^3
• Polarizability: 32.62688 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds