3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one

• ChemBase ID: 110557
• Molecular Formular: C29H36O15
• Molecular Mass: 624.58714
• Monoisotopic Mass: 624.20542045
• SMILES: COc1ccc(/C=C/C(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2OC)cc1O
• Canonical SMILES: COc1cc(OC2OC(COC3OC(C)C(C(C3O)O)O)C(C(C2O)O)O)cc(c1C(=O)/C=C/c1ccc(c(c1)O)OC)O
• InChI: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3
• InChIKey: FDHNLHLOJLLXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one
• IUPAC Traditional name: 3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one
• Synonyms: HESPERIDIN METHYLCHALCONE

Database IDs

• PubChem SID: 162106412
• PubChem CID: 5917946

CALCULATED PROPERTIES

• Acid pKa: 8.129467
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): 0.32128292
• LogD (pH = 7.4): 0.24843974
• Log P: 0.32229304
• Molar Refractivity: 148.7601 cm^3
• Polarizability: 59.020145 Å^3
• Polar Surface Area: 234.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215520

MP Biomedicals Rare Chemical collection