5-{[2-Tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one
基本情報
- CAS
197915-36-9- 標準SMILES
Cc1cc(SC2=C(O)CC(CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO- InChIKey
IREQXHFFMVBBOH-UHFFFAOYSA-N- 分子式
- C31H34O5S
- 平均分子量
- 518.7 g/mol
- 単同位体質量
- 518.21269535
名称と識別子
- 優先名称
- 5-{[2-Tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one
- IUPAC
- 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-3H-pyran-6-one
名称と別名
197915-36-95-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(3-hydroxyphenyl)ethyl)-6-phenyl-2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyl-CHEMBL123229SCHEMBL8014126DTXSID10941591IREQXHFFMVBBOH-UHFFFAOYSA-N3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(3-hydroxy-phenyl)-ethyl]-6-phenyl-5,6-dihydro-pyran-2-one5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-3H-pyran-6-one
データベース識別子
- CAS
197915-36-9- PubChem CID
- 54682292
- DTXSID
DTXSID10941591- ChEMBL
CHEMBL123229- Nikkaji
- J898.689D
物性
構造計算による物性
- XLogP
- 6.8
- 極性表面積
- 112 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 8
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 813
関連反応
3 件
化合物ノート
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