5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3-methoxy-4H-chromen-4-one

• ChemBase ID: 306031
• Molecular Formular: C21H22O7
• Molecular Mass: 386.39518
• Monoisotopic Mass: 386.13655304
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)CCC(C)CO)O)O
• Canonical SMILES: OCC(CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O)C
• InChI: InChI=1S/C21H22O7/c1-11(10-22)3-4-12-7-13(5-6-15(12)24)20-21(27-2)19(26)18-16(25)8-14(23)9-17(18)28-20/h5-9,11,22-25H,3-4,10H2,1-2H3
• InChIKey: LMOYOATYLHNKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3-methoxychromen-4-one
• Synonyms: Dodoviscin I

Database IDs

• CAS Number: 1372527-40-6

CALCULATED PROPERTIES

• Acid pKa: 6.379436
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.2945068
• LogD (pH = 7.4): 2.2123547
• Log P: 3.3481138
• Molar Refractivity: 104.877 cm^3
• Polarizability: 39.403633 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder