1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

• ChemBase编号: 228180
• 分子式: C35H34O11
• 平均质量: 630.63786
• 单一同位素质量: 630.21011191
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1oc(c3cc(C(=O)OC)cc(C(=O)OC)c3)cc1)CC(=O)O2)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1ccc(o1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C)C(=O)OC
• InChI: InChI=1S/C35H34O11/c1-19-8-7-11-24(36)10-6-4-5-9-20-17-28-31(32(38)30(20)35(41)44-19)25(18-29(37)46-28)27-13-12-26(45-27)21-14-22(33(39)42-2)16-23(15-21)34(40)43-3/h5,9,12-17,19,25,38H,4,6-8,10-11,18H2,1-3H3/b9-5+
• InChIKey: URAIEJCLWNUCPR-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzene-1,3-dicarboxylate

登记号

• PubChem SID: 164284090
• PubChem CID: 71755296

理论计算性质

• Acid pKa: 8.907991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.567783
• LogD (pH = 7.4): 6.5547915
• Log P: 6.567951
• 摩尔折射率: 166.9317 cm^3
• 极化性: 64.78489 Å^3
• 极化表面积: 155.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds