(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编号: 306162
• 分子式: C27H32O6
• 平均质量: 452.53938
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (2S)-2'-methoxykurarinone
• 别名: 5-O-Methylleachianone A; 2'-O-Methylkurarinone

登记号

• CAS号: 270249-38-2

理论计算性质

• Acid pKa: 8.108847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.460936
• LogD (pH = 7.4): 5.3843927
• Log P: 5.461996
• 摩尔折射率: 129.1558 cm^3
• 极化性: 49.543655 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder