5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-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: 189317
• 分子式: C18H12O10
• 平均质量: 388.28188
• 单一同位素质量: 388.04304658
• SMILES: c12c(c3c(c(c2O)CO)OC(=O)c2c(O3)c(c(cc2C)O)C=O)C(OC1=O)O
• Canonical SMILES: OCc1c2OC(=O)c3c(Oc2c2c(c1O)C(=O)OC2O)c(C=O)c(cc3C)O
• InChI: InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
• InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-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: 5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-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: 164245227
• PubChem CID: 5320418

理论计算性质

• Acid pKa: 7.2590237
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.2962115
• LogD (pH = 7.4): 1.9298254
• Log P: 2.3036463
• 摩尔折射率: 92.0564 cm^3
• 极化性: 34.42621 Å^3
• 极化表面积: 159.82 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: Genuine Natural Compounds