13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

• ChemBase编号: 188759
• 分子式: C19H14O9
• 平均质量: 386.30906
• 单一同位素质量: 386.06378203
• SMILES: c12c(c3c(OC(=O)c4c(O3)c(c(cc4C)OC)C=O)c(c2O)C)C(OC1=O)O
• Canonical SMILES: COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1C(O)OC2=O)O
• InChI: InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
• InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^3,^8.0^1^4,^1^8]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
• IUPAC传统名: 13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^3,^8.0^1^4,^1^8]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

登记号

• PubChem SID: 164244669
• PubChem CID: 73677

理论计算性质

• Acid pKa: 9.601018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0802772
• LogD (pH = 7.4): 3.077606
• Log P: 3.0803115
• 摩尔折射率: 94.764 cm^3
• 极化性: 35.553387 Å^3
• 极化表面积: 128.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds