methyl (2R,4aR,9S,9aR)-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4a-methyl-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-9-carboxylate

• ChemBase编号: 305335
• 分子式: C29H40O4
• 平均质量: 452.6255
• 单一同位素质量: 452.29265976
• SMILES: c1(cc2c(c(c1)C/C=C(/CCC=C(C)C)\C)O[C@]1([C@@H]([C@@H]2C(=O)OC)C[C@@H](C=C1)C(C)C)C)O
• Canonical SMILES: COC(=O)[C@@H]1c2cc(O)cc(c2O[C@]2([C@@H]1C[C@@H](C=C2)C(C)C)C)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C29H40O4/c1-18(2)9-8-10-20(5)11-12-22-15-23(30)17-24-26(28(31)32-7)25-16-21(19(3)4)13-14-29(25,6)33-27(22)24/h9,11,13-15,17,19,21,25-26,30H,8,10,12,16H2,1-7H3/b20-11+/t21-,25-,26-,29-/m1/s1
• InChIKey: MQIWJNPHYIQWGN-FQPCWDACSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4aR,9S,9aR)-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4a-methyl-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-9-carboxylate
• IUPAC传统名: methyl (7R,8aR,9S,10aR)-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-isopropyl-10a-methyl-7,8,8a,9-tetrahydroxanthene-9-carboxylate
• 别名: BBP01796

理论计算性质

• Acid pKa: 9.717489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.1314425
• LogD (pH = 7.4): 7.1293945
• Log P: 7.131469
• 摩尔折射率: 136.9793 cm^3
• 极化性: 52.553207 Å^3
• 极化表面积: 55.76 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