(6S,6aR,10aS)-1-hydroxy-3,6,9-trimethyl-6-(4-methylpent-3-en-1-yl)-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

• ChemBase编号: 305403
• 分子式: C23H30O4
• 平均质量: 370.4819
• 单一同位素质量: 370.21440944
• SMILES: c1(c(cc2c(c1O)[C@@H]1[C@H]([C@@](O2)(CCC=C(C)C)C)CCC(=C1)C)C)C(=O)O
• Canonical SMILES: CC(=CCC[C@]1(C)Oc2cc(C)c(c(c2[C@@H]2[C@H]1CCC(=C2)C)O)C(=O)O)C
• InChI: InChI=1S/C23H30O4/c1-13(2)7-6-10-23(5)17-9-8-14(3)11-16(17)20-18(27-23)12-15(4)19(21(20)24)22(25)26/h7,11-12,16-17,24H,6,8-10H2,1-5H3,(H,25,26)/t16-,17+,23-/m0/s1
• InChIKey: AJFXJTNPRRPPLL-MFEFFIJZSA-N

名称和登记号

名称

• IUPAC标准名: (6S,6aR,10aS)-1-hydroxy-3,6,9-trimethyl-6-(4-methylpent-3-en-1-yl)-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid
• IUPAC传统名: (6S,6aR,10aS)-1-hydroxy-3,6,9-trimethyl-6-(4-methylpent-3-en-1-yl)-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid
• 别名: BBP01886

理论计算性质

• Acid pKa: 2.9284456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6838076
• LogD (pH = 7.4): 2.7286358
• Log P: 6.2111335
• 摩尔折射率: 109.3113 cm^3
• 极化性: 41.37763 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder