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

• ChemBase编号: 183999
• 分子式: C19H24O5
• 平均质量: 332.39086
• 单一同位素质量: 332.16237387
• SMILES: C1(=O)c2c(cc(cc2OC)O)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
• InChI: InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-/m0/s1
• InChIKey: ICQQTCYRFZNFGZ-GBVBUYCNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239909
• PubChem CID: 7076366

理论计算性质

• Acid pKa: 8.502411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.869631
• LogD (pH = 7.4): 3.8372862
• Log P: 3.8700597
• 摩尔折射率: 92.8218 cm^3
• 极化性: 35.47384 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds