methyl 4-[(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]benzoate

• ChemBase编号: 226945
• 分子式: C29H30O8
• 平均质量: 506.5437
• 单一同位素质量: 506.19406792
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H30O8/c1-17-7-6-10-21(30)9-5-3-4-8-20-15-23-26(27(32)25(20)29(34)36-17)22(16-24(31)37-23)18-11-13-19(14-12-18)28(33)35-2/h4,8,11-15,17,22,32H,3,5-7,9-10,16H2,1-2H3/b8-4+
• InChIKey: PPTKLYXZYIJXTH-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(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]benzoate
• IUPAC传统名: methyl 4-[(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]benzoate

登记号

• PubChem SID: 164282855
• PubChem CID: 71754090

理论计算性质

• Acid pKa: 8.926178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.0147934
• LogD (pH = 7.4): 6.0023265
• Log P: 6.0149546
• 摩尔折射率: 137.4248 cm^3
• 极化性: 52.529526 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 3
• 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