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

• ChemBase编号: 226485
• 分子式: C30H34O6
• 平均质量: 490.58736
• 单一同位素质量: 490.23553881
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C30H34O6/c1-18(2)20-12-14-21(15-13-20)24-17-26(32)36-25-16-22-9-5-4-6-10-23(31)11-7-8-19(3)35-30(34)27(22)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/b9-5+
• InChIKey: SBDJBSCAMUHVMW-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-[4-(propan-2-yl)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-isopropylphenyl)-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: 164282395
• PubChem CID: 71753650

理论计算性质

• Acid pKa: 8.926178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.2563252
• LogD (pH = 7.4): 7.243859
• Log P: 7.256487
• 摩尔折射率: 139.5903 cm^3
• 极化性: 53.52142 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 2
• 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