Bis-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)-dioxol-4-yl)-mono-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methanol
基本情報
- 標準SMILES
CC1(C)Oc2c(c(C(O)(c3c4c(c(C(=O)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c(c2C(=O)O)OC(C)(C)O3)O1- InChIKey
DTKLFEWRHMHVRE-UHFFFAOYSA-N- 分子式
- C40H40O15S4
- 平均分子量
- 889 g/mol
名称と識別子
- 優先名称
- Bis-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)-dioxol-4-yl)-mono-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methanol
- IUPAC
- 8-[(4-carboxy-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl)-(4-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)-hydroxymethyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-4-carboxylic acid
名称と別名
SCHEMBL8036224DTKLFEWRHMHVRE-UHFFFAOYSA-NBis-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)-dioxol-4-yl)-mono-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methanolBis-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-carboxy-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl) methanol
データベース識別子
- PubChem CID
- 86752297
物性
構造計算による物性
- XLogP
- 7.5
- 極性表面積
- 307 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 19
- 回転可能結合数
- 6
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,610
関連反応
2 件
化合物ノート
読み込み中…