(+)-(5R)-5-Ethyl-5-hydroxy-2,5,6,9-tetrahydro-8-oxa-2-aza-benzocycloheptene-1,7-dione
基本情報
- CAS
221054-70-2- 標準SMILES
CC[C@@]1(O)CC(=O)OCc2c1cc[nH]c2=O- InChIKey
RVBWWMADTISCJE-LLVKDONJSA-N- 分子式
- C11H13NO4
- 平均分子量
- 223.22 g/mol
- 単同位体質量
- 223.0844579
名称と識別子
- 優先名称
- (+)-(5R)-5-Ethyl-5-hydroxy-2,5,6,9-tetrahydro-8-oxa-2-aza-benzocycloheptene-1,7-dione
- IUPAC
- (5R)-5-ethyl-5-hydroxy-4,8-dihydro-1H-oxepino[3,4-c]pyridine-3,9-dione
- 英語名
- (5R)-5-Ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione
- 分子式
- C11H13NO4
- 分子量
- 223.23
名称と別名
221054-70-2(+)-(5R)-5-Ethyl-5-hydroxy-2,5,6,9-tetrahydro-8-oxa-2-aza-benzocycloheptene-1,7-dioneDTXSID20431953RefChem:203603DTXCID10382783(5R)-5-ethyl-5-hydroxy-4,8-dihydro-1H-oxepino[3,4-c]pyridine-3,9-dione(5R)-5-ETHYL-5-HYDROXY-1,4,5,8-TETRAHYDROOXEPINO[3,4-C]PYRIDINE-3,9-DIONESCHEMBL5532480RVBWWMADTISCJE-LLVKDONJSA-N(R)-5-Ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione(5r)-5-ethyl-5-hydroxy-1,3,4,5,8,9-hexahydrooxepino[3,4-c]pyridin-3,9-dioneOxepino[3,4-c]pyridine-3,9-dione, 5-ethyl-1,4,5,8-tetrahydro-5-hydroxy-, (5R)-
データベース識別子
- CAS
221054-70-2- PubChem CID
- 9859343
- DTXSID
DTXSID20431953- Nikkaji
- J1.176.685D
物性
構造計算による物性
- XLogP
- -1
- 極性表面積
- 75.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 410
関連反応
3 件
化合物ノート
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