(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

HCID 500181

基本情報

標準SMILES: COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: YVCVYCSAAZQOJI-UHFFFAOYSA-N
分子式: C21H20O8
平均分子量: 400.4 g/mol
単同位体質量: 400.11581759

概要

(5S,5Ar,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is a furonaphthodioxole.

名称と識別子

優先名称: (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
IUPAC: 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

名称と別名

(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one9-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-oneNSC659374NSC6593754'-O-demethylepipodophyllotoxin;4'-DMEP4''-Demethylpodophyllotoxin4\'-demethylpodophyllotoxinMLS006011462orb1222281orb3172191SCHEMBL2077082CHEMBL1514122

名称をさらに表示

DTXSID70859981CHEBI:182324YVCVYCSAAZQOJI-UHFFFAOYSA-N4'-Demethylpodophyllotoxin [M+H]+s2254s3908STL372993AKOS025248010

データベース識別子

PubChem CID: 500181
DTXSID: DTXSID70859981
ChEMBL: CHEMBL1514122
ChEBI: CHEBI:182324

物性

構造計算による物性

XLogP: 1.7
極性表面積: 104 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 3
重原子数: 29
形式電荷: 0
複雑度: 614

化合物ノート

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基本情報

標準SMILES: COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: YVCVYCSAAZQOJI-UHFFFAOYSA-N
分子式: C21H20O8
平均分子量: 400.4 g/mol
単同位体質量: 400.11581759

概要

(5S,5Ar,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is a furonaphthodioxole.