4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbutyl formate

• ChemBase ID: 305995
• Molecular Formular: C28H32O9
• Molecular Mass: 512.54828
• Monoisotopic Mass: 512.2046326
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc2c(c(c1)CCC(COC=O)C)OC(CC2)(C)C)O)OC)O
• Canonical SMILES: O=COCC(CCc1cc(cc2c1OC(C)(C)CC2)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C28H32O9/c1-15(13-35-14-29)6-7-16-10-18(11-17-8-9-28(2,3)37-24(16)17)25-27(34-5)23(32)21-20(36-25)12-19(30)26(33-4)22(21)31/h10-12,14-15,30-31H,6-9,13H2,1-5H3
• InChIKey: BMIYNOPDDLPHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbutyl formate
• IUPAC Traditional name: 4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]-2-methylbutyl formate
• Synonyms: Dodonaflavonol

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 6.9116116
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.8939805
• LogD (pH = 7.4): 4.284694
• Log P: 4.9103723
• Molar Refractivity: 137.4511 cm^3
• Polarizability: 52.405895 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder