基本信息
- 标准SMILES
OCC1OC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C(O)C(O)C1O- InChIKey
ODQAIMBPQWETBE-UHFFFAOYSA-N- 分子式
- C19H21ClO6
- 平均分子量
- 380.8 g/mol
- 单同位素质量
- 380.1026661
名称与标识
- 首选名称
- ((2R,3S,4R,5R,6S)-6-(4-chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)Methyl acetate
- IUPAC
- 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
名称与别名
((2R,3S,4R,5R,6S)-6-(4-chloro-3-(4-((S)-tetrahydrofuran-3-yloxy)benzyl)phenyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)Methyl acetateO-Desethyl DapagliflozinC19H21ClO6MFCD28387374SCHEMBL19182742DS-0158002-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
数据库标识
- PubChem CID
- 75050737
性质
结构计算性质
- XLogP
- 1.7
- 极性表面积
- 110 Ų
- 氢键供体
- 5
- 氢键受体
- 6
- 可旋转键
- 4
- 重原子
- 26
- 形式电荷
- 0
- 复杂度
- 444
相关反应
6 条
化合物笔记
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