5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

• ChemBase ID: 126467
• Molecular Formular: C18H16O8
• Molecular Mass: 360.31484
• Monoisotopic Mass: 360.08451747
• SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1OC)c1ccc(OC)c(O)c1
• Canonical SMILES: COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
• InChI: InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
• InChIKey: BZXULYMZYPRZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: centaureidin
• Synonyms: Desmethoxycentaureidine; 5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone; Centaureidin

Database IDs

• CAS Number: 17313-52-9
• PubChem SID: 162220801
• PubChem CID: 5315773
• Chemspider ID: 4474997
• Wikipedia Title: Centaureidin

CALCULATED PROPERTIES

• Acid pKa: 6.965578
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.242852
• LogD (pH = 7.4): 1.6920271
• Log P: 2.2573497
• Molar Refractivity: 92.5589 cm^3
• Polarizability: 34.76042 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.542 g/mL