(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-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: 304185
• 分子式: C26H30O6
• 平均质量: 438.5128
• 单一同位素质量: 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)OC)O)O
• Canonical SMILES: COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(cc2O)O
• InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1
• InChIKey: YLTPWCZXKJSORQ-GYCJOSAFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-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)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-1-benzopyran-4-one
• 别名: Leachianone A

登记号

• CAS号: 97938-31-3

理论计算性质

• Acid pKa: 8.131343
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.965095
• LogD (pH = 7.4): 5.8918743
• Log P: 5.966102
• 摩尔折射率: 124.6735 cm^3
• 极化性: 47.6317 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder