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SummaryGeometryRelated PDB entries

A1C3S

Summary
Name:(3S,4S)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Formula:C22 H24 O8
Formal charge:0
Formula weight:416.421 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3S,4S)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
OpenEye OEToolkits3.1.0.0(3~{S},4~{S})-4-[(~{S})-1,3-benzodioxol-5-yl(oxidanyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC(C1COC(=O)C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1
InChIInChI1.06InChI=1S/C22H24O8/c1-25-18-7-12(8-19(26-2)21(18)27-3)6-14-15(10-28-22(14)24)20(23)13-4-5-16-17(9-13)30-11-29-16/h4-5,7-9,14-15,20,23H,6,10-11H2,1-3H3/t14-,15+,20+/m0/s1
InChIKeyInChI1.06VJZSYTJVILGESJ-BXTJHSDWSA-N
SMILES_CANONICALCACTVS3.385COc1cc(C[C@H]2[C@@H](COC2=O)[C@H](O)c3ccc4OCOc4c3)cc(OC)c1OC
SMILESCACTVS3.385COc1cc(C[CH]2[CH](COC2=O)[CH](O)c3ccc4OCOc4c3)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits3.1.0.0COc1cc(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)[C@@H](c3ccc4c(c3)OCO4)O
SMILESOpenEye OEToolkits3.1.0.0COc1cc(cc(c1OC)OC)CC2C(COC2=O)C(c3ccc4c(c3)OCO4)O

254917

PDB entries from 2026-06-10

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