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

HCID 86752297

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 Å²
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