3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 305413
• Molecular Formular: C15H10O7
• Molecular Mass: 302.2357
• Monoisotopic Mass: 302.04265266
• SMILES: c1(ccc2c(c1)oc(c(c2=O)O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
• InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: robinetin
• Synonyms: Robinetin

Database IDs

• CAS Number: 490-31-3

CALCULATED PROPERTIES

• H Donor: 5
• LogD (pH = 5.5): 1.4444942
• LogD (pH = 7.4): 0.3447387
• Log P: 1.5062995
• Molar Refractivity: 76.8622 cm^3
• Polarizability: 28.417645 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.3130636
• H Acceptors: 7

PROPERTIES

Physical Property

• Apperance: Yellow powder