8-(3-hydroxy-6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 181688
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)C)C)O)c1c2c(cc(c1)C(=O)O)COCO2
• Canonical SMILES: OC(=O)c1cc2COCOc2c(c1)c1oc2cc(C)c(cc2c(=O)c1O)C
• InChI: InChI=1S/C20H16O7/c1-9-3-13-15(4-10(9)2)27-19(17(22)16(13)21)14-6-11(20(23)24)5-12-7-25-8-26-18(12)14/h3-6,22H,7-8H2,1-2H3,(H,23,24)
• InChIKey: RNVLONIMDKASPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxy-6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-(3-hydroxy-6,7-dimethyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164237598
• PubChem CID: 3821835

CALCULATED PROPERTIES

• Acid pKa: 4.1480336
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6935396
• LogD (pH = 7.4): -0.018225882
• Log P: 3.061668
• Molar Refractivity: 97.148 cm^3
• Polarizability: 36.129272 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