(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-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: 306257
• Molecular Formular: C26H30O6
• Molecular Mass: 438.5128
• Monoisotopic Mass: 438.20423868
• SMILES: c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(cc(cc1)O)O)OC)O
• Canonical SMILES: COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C
• InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
• InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-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: kurarinone
• Synonyms: Kurarinone

Database IDs

• CAS Number: 34981-26-5

CALCULATED PROPERTIES

• Acid pKa: 8.0709915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.314945
• LogD (pH = 7.4): 5.230946
• Log P: 5.316102
• Molar Refractivity: 124.6735 cm^3
• Polarizability: 47.631763 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder