methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate

• ChemBase编号: 207698
• 分子式: C27H30O7
• 平均质量: 466.5229
• 单一同位素质量: 466.1991533
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc(C(=O)OC)cc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C27H30O7/c1-18-7-6-10-22(28)9-5-3-4-8-21-15-23(16-24(29)25(21)27(31)34-18)33-17-19-11-13-20(14-12-19)26(30)32-2/h4,8,11-16,18,29H,3,5-7,9-10,17H2,1-2H3/b8-4+/t18-/m0/s1
• InChIKey: AVRSAONDHMUSDF-PYJQOMOHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S)-16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164263608
• PubChem CID: 16401900

理论计算性质

• Acid pKa: 9.582851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.247974
• LogD (pH = 7.4): 6.245192
• Log P: 6.2480097
• 摩尔折射率: 129.4597 cm^3
• 极化性: 49.485775 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 5
• 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