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SZS

Summary
Name:methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
Formula:C17 H22 O9
Formal charge:0
Formula weight:370.351 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
OpenEye OEToolkits2.0.7~{O}3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl] ~{O}1-(phenylmethyl) propanedioate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
InChIInChI1.03InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1
InChIKeyInChI1.03NMJLHFMLSWSVNI-GNXUOLQESA-N
SMILES_CANONICALCACTVS3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
SMILESCACTVS3.385CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)CC(=O)OCc2ccccc2)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O
SMILESOpenEye OEToolkits2.0.7COC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O

222415

PDB entries from 2024-07-10

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