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

• ChemBase编号: 203380
• 分子式: C27H30O5
• 平均质量: 434.5241
• 单一同位素质量: 434.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc(C=C)cc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2/C=C/CCCC(=O)CCC[C@@H](OC(=O)c2c(c1)O)C
• InChI: InChI=1S/C27H30O5/c1-3-20-12-14-21(15-13-20)18-31-24-16-22-9-5-4-6-10-23(28)11-7-8-19(2)32-27(30)26(22)25(29)17-24/h3,5,9,12-17,19,29H,1,4,6-8,10-11,18H2,2H3/b9-5+/t19-/m0/s1
• InChIKey: KDUWYIVQEQBTBF-SQUITACLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259290
• PubChem CID: 16400706

理论计算性质

• Acid pKa: 9.582851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.9811993
• LogD (pH = 7.4): 6.9784174
• Log P: 6.981235
• 摩尔折射率: 127.1207 cm^3
• 极化性: 48.567764 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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