(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-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: 306162
• Molecular Formular: C27H32O6
• Molecular Mass: 452.53938
• Monoisotopic Mass: 452.21988874
• SMILES: c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(cc(cc1)O)OC)OC)O
• Canonical SMILES: COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CC=C(C)C
• InChI: InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
• InChIKey: KTAQQSUPNZAWEY-OSPHWJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-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: (2S)-2'-methoxykurarinone
• Synonyms: 5-O-Methylleachianone A; 2'-O-Methylkurarinone

Database IDs

• CAS Number: 270249-38-2

CALCULATED PROPERTIES

• Acid pKa: 8.108847
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.460936
• LogD (pH = 7.4): 5.3843927
• Log P: 5.461996
• Molar Refractivity: 129.1558 cm^3
• Polarizability: 49.543655 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder