(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306209
• Molecular Formular: C25H28O7
• Molecular Mass: 440.48562
• Monoisotopic Mass: 440.18350324
• SMILES: c1(c(c(c2c(c1CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c2O[C@H](c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C
• InChI: InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25+/m0/s1
• InChIKey: GKENRJIRKFSNED-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Kushenol L

Database IDs

• CAS Number: 101236-50-4

CALCULATED PROPERTIES

• Acid pKa: 7.3933964
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.2680426
• LogD (pH = 7.4): 4.962867
• Log P: 5.273518
• Molar Refractivity: 123.0945 cm^3
• Polarizability: 46.423946 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder