(3S)-14-(benzyloxy)-16-hydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 190964
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H28O5/c1-18-9-8-14-21(26)13-7-3-6-12-20-15-22(16-23(27)24(20)25(28)30-18)29-17-19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,27H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m0/s1
• InChIKey: XGARDKDPHAIINK-VQANOXKBSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14-(benzyloxy)-16-hydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-14-(benzyloxy)-16-hydroxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164246874
• PubChem CID: 7079355

理论计算性质

• Log P: 6.2445326
• 摩尔折射率: 117.4344 cm^3
• 极化性: 45.052242 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 9.582851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2444973
• LogD (pH = 7.4): 6.241715

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds