13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5,12,14-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

• ChemBase编号: 304804
• 分子式: C28H32O7
• 平均质量: 480.54948
• 单一同位素质量: 480.21480336
• SMILES: c1(c(cc2c(c1O)C(=O)Oc1c(O2)c(c(cc1CC=C(C)C)O)O)O)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\Cc1c(O)cc2c(c1O)C(=O)Oc1c(O2)c(O)c(cc1CC=C(C)C)O)/CCC=C(C)C
• InChI: InChI=1S/C28H32O7/c1-15(2)7-6-8-17(5)10-12-19-20(29)14-22-23(24(19)31)28(33)35-26-18(11-9-16(3)4)13-21(30)25(32)27(26)34-22/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
• InChIKey: IBYQZOFKJFGDRQ-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5,12,14-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
• IUPAC传统名: 13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5,12,14-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
• 别名: BBP01092

理论计算性质

• Acid pKa: 7.7747335
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 7.512024
• LogD (pH = 7.4): 7.3497934
• Log P: 7.5143094
• 摩尔折射率: 138.2555 cm^3
• 极化性: 51.804523 Å^3
• 极化表面积: 116.45 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