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

• ChemBase ID: 128023
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: Oc1c(O)cc(cc1OC)c1oc2c(c(=O)c1O)c(cc(c2)O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
• InChIKey: CFYMYCCYMJIYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
• IUPAC Traditional name: laricitrin
• Synonyms: 3'-O-Methylmyricetin; Laricitrin

Database IDs

• CAS Number: 53472-37-0
• PubChem SID: 162222339
• PubChem CID: 5282154
• Wikipedia Title: Laricitrin

CALCULATED PROPERTIES

• Acid pKa: 6.4415445
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.951903
• LogD (pH = 7.4): 0.9921175
• Log P: 1.9986281
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 30.974798 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true