Bis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methanol

HCID 86752299

基本情報

標準SMILES: COC(=O)c1c2c(c(C(O)(c3c4c(c(C(=O)OC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OC)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1OC(C)(C)O3)OC(C)(C)O2
InChIKey: YVTSXLQFDXAFCH-UHFFFAOYSA-N
分子式: C43H46O15S4
平均分子量: 931.1 g/mol

名称と識別子

優先名称: Bis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methanol
IUPAC: methyl 8-[hydroxy-(4-methoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl)-(4-methoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-4-carboxylate

名称と別名

SCHEMBL8045612YVTSXLQFDXAFCH-UHFFFAOYSA-NBis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-methoxycarbonyl-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: 86752299

物性

構造計算による物性

XLogP: 8.5
極性表面積: 274 Å²
水素結合供与体数: 1
水素結合受容体数: 19
回転可能結合数: 9
重原子数: 62
形式電荷: 0
複雑度: 1,660