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
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기본 정보

표준 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
분자식
C40H40O15S4
평균 분자량
889 g/mol

이름 및 식별자

우선 이름
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

이름 및 동의어

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

데이터베이스 식별자

PubChem CID
86752297

물성

구조 계산 물성

XLogP
7.5
극성 표면적
307 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
19
회전 가능 결합 수
6
무거운 원자 수
59

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