(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306311
• Molecular Formular: C25H28O7
• Molecular Mass: 440.48562
• Monoisotopic Mass: 440.18350324
• SMILES: c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)O
• Canonical SMILES: CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C
• InChI: InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14-,23+,25-/m1/s1
• InChIKey: ZJRPDIPXWGIHRB-HVVPNVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Kushenol X

Database IDs

• CAS Number: 254886-77-6

CALCULATED PROPERTIES

• Acid pKa: 7.9954286
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.103673
• LogD (pH = 7.4): 5.004987
• Log P: 5.1050496
• Molar Refractivity: 121.5294 cm^3
• Polarizability: 46.354233 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder