3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

• ChemBase编号: 305524
• 分子式: C24H26O7
• 平均质量: 426.45904
• 单一同位素质量: 426.16785317
• SMILES: c12c(oc3c(c1=O)c(c1c(c3)OC(C(C1)O)(C)C)O)cc(c(c2CC=C(C)C)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O
• InChI: InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3
• InChIKey: KCMPFWGUVNEDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• IUPAC传统名: 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,11-dioxatetracen-6-one
• 别名: Mangostanol

登记号

• CAS号: 184587-72-2

理论计算性质

• Acid pKa: 7.751816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.5200315
• LogD (pH = 7.4): 4.355665
• Log P: 4.5224395
• 摩尔折射率: 116.2764 cm^3
• 极化性: 44.39753 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow oil