(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 306048
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c12c(c(c3c(c1)O[C@@H](CC3=O)c1c(cc(cc1)O)O)O)C=CC(O2)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)C=Cc2c(O1)cc1c(c2O)C(=O)C[C@H](O1)c1ccc(cc1O)O)C
• InChI: InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3/t20-,25?/m0/s1
• InChIKey: FBVQKNJIYRJQBU-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H-pyrano[3,2-g]chromen-4-one
• Synonyms: Kuwanol C

Database IDs

• CAS Number: 123702-94-3

CALCULATED PROPERTIES

• Acid pKa: 8.435136
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.4728994
• LogD (pH = 7.4): 5.4346805
• Log P: 5.4733996
• Molar Refractivity: 119.4088 cm^3
• Polarizability: 45.215523 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder