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

• ChemBase编号: 190300
• 分子式: C20H26O5
• 平均质量: 346.41744
• 单一同位素质量: 346.17802393
• SMILES: C1(=O)c2c(cc(cc2OC)OC)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc2/C=C/CCCC(=O)CCC[C@@H](OC(=O)c2c(c1)OC)C
• InChI: InChI=1S/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5+/t14-/m0/s1
• InChIKey: MYILAUURZUNHGP-KVEVGEHQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246210
• PubChem CID: 7079201

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0159535
• LogD (pH = 7.4): 4.0159535
• Log P: 4.0159535
• 摩尔折射率: 97.3041 cm^3
• 极化性: 37.38285 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 2
• 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