3,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one

• ChemBase编号: 306199
• 分子式: C18H14O7
• 平均质量: 342.29956
• 单一同位素质量: 342.07395279
• SMILES: c1(c(c(c2c(c1)oc1c(c2=O)c2c(OC1O)cc(cc2)O)O)C)OC
• Canonical SMILES: COc1cc2oc3C(O)Oc4c(c3c(=O)c2c(c1C)O)ccc(c4)O
• InChI: InChI=1S/C18H14O7/c1-7-10(23-2)6-12-14(15(7)20)16(21)13-9-4-3-8(19)5-11(9)25-18(22)17(13)24-12/h3-6,18-20,22H,1-2H3
• InChIKey: SUWMBRRWYKHHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC传统名: 3,6,11-trihydroxy-9-methoxy-10-methyl-6H-5,7-dioxatetraphen-12-one
• 别名: Mirabijalone D

登记号

• CAS号: 485811-84-5

理论计算性质

• Acid pKa: 7.661311
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.8850687
• LogD (pH = 7.4): 2.6954038
• Log P: 2.8880324
• 摩尔折射率: 87.801 cm^3
• 极化性: 33.25427 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder