5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

• ChemBase ID: 305803
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(c(c1)CC=C(C)C)O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1cc(cc(c1O)CC=C(C)C)c1cc(=O)c2c(o1)cc(cc2O)O)C
• InChI: InChI=1S/C25H26O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-13,26-27,29H,7-8H2,1-4H3
• InChIKey: DOFKPAVSYGZVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: honyucitrin
• Synonyms: Honyucitrin

Database IDs

• CAS Number: 114542-44-8

CALCULATED PROPERTIES

• Acid pKa: 6.5701647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.12851
• LogD (pH = 7.4): 5.1949286
• Log P: 6.163823
• Molar Refractivity: 121.3995 cm^3
• Polarizability: 45.00611 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder