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

• ChemBase编号: 227315
• 分子式: C30H34O7
• 平均质量: 506.58676
• 单一同位素质量: 506.23045343
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C30H34O7/c1-18(2)35-23-14-12-20(13-15-23)24-17-26(32)37-25-16-21-9-5-4-6-10-22(31)11-7-8-19(3)36-30(34)27(21)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/b9-5+
• InChIKey: DMZDDSCHMGLEEG-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-[4-(propan-2-yloxy)phenyl]-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-20-(4-isopropoxyphenyl)-4-methyl-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: 164283225
• PubChem CID: 71754444

理论计算性质

• Acid pKa: 8.926178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.627028
• LogD (pH = 7.4): 6.6145616
• Log P: 6.627189
• 摩尔折射率: 141.0301 cm^3
• 极化性: 54.284218 Å^3
• 极化表面积: 99.13 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