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

• ChemBase ID: 181789
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(C2Oc3c(C(=O)C2)cc(c(c3)C)C)c2c(cc(c1)C(=O)O)COCO2
• Canonical SMILES: OC(=O)c1cc2COCOc2c(c1)C1CC(=O)c2c(O1)cc(c(c2)C)C
• InChI: InChI=1S/C20H18O6/c1-10-3-14-16(21)7-18(26-17(14)4-11(10)2)15-6-12(20(22)23)5-13-8-24-9-25-19(13)15/h3-6,18H,7-9H2,1-2H3,(H,22,23)
• InChIKey: HJDXVADNJHAYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237699
• PubChem CID: 3400222

CALCULATED PROPERTIES

• Acid pKa: 4.216155
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.133503
• LogD (pH = 7.4): 0.41451165
• Log P: 3.436911
• Molar Refractivity: 93.5565 cm^3
• Polarizability: 35.65769 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds