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

• ChemBase ID: 127926
• Molecular Formular: C18H16O8
• Molecular Mass: 360.31484
• Monoisotopic Mass: 360.08451747
• SMILES: COc1c(ccc(c1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
• InChI: InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(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: XUWTZJRCCPNNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: jaceidin
• Synonyms: Jaceidine; Quercetagetin 3,3',6-trimethyl ether; Jaceidin

Database IDs

• CAS Number: 10173-01-0
• PubChem SID: 162222243
• PubChem CID: 5464461
• Chemspider ID: 4576662
• Wikipedia Title: Jaceidin

CALCULATED PROPERTIES

• Acid pKa: 6.963157
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.2427695
• LogD (pH = 7.4): 1.685581
• Log P: 2.2573497
• Molar Refractivity: 92.5589 cm^3
• Polarizability: 34.760414 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true