(12E)-22-hydroxy-4-methyl-20-(naphthalen-1-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 227305
• 分子式: C31H30O6
• 平均质量: 498.5663
• 单一同位素质量: 498.20423868
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c3c(ccc1)cccc3)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cccc2c1cccc2
• InChI: InChI=1S/C31H30O6/c1-19-9-7-14-22(32)13-4-2-3-11-21-17-26-29(30(34)28(21)31(35)36-19)25(18-27(33)37-26)24-16-8-12-20-10-5-6-15-23(20)24/h3,5-6,8,10-12,15-17,19,25,34H,2,4,7,9,13-14,18H2,1H3/b11-3+
• InChIKey: BAIGPTHTFBKKCQ-QDEBKDIKSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-(naphthalen-1-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC传统名: (12E)-22-hydroxy-4-methyl-20-(naphthalen-1-yl)-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

登记号

• PubChem SID: 164283215
• PubChem CID: 71754434

理论计算性质

• Acid pKa: 8.92598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.000793
• LogD (pH = 7.4): 6.988321
• Log P: 7.0009546
• 摩尔折射率: 141.8497 cm^3
• 极化性: 55.57741 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 1
• 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