methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate

C18H21NO11 — CID 11189535

IUPACmethyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(NC(C)=O)c([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C18H21NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14,16H,7H2,1-5H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyCZMVZUHSHHPKGI-HOCLYGCPSA-N
MW427.36 g/mol
LogP0.48
Rot. Bonds8

About methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate

methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate (PubChem CID 11189535) has the molecular formula C18H21NO11 and a molecular weight of 427.36 g/mol. Its IUPAC name is methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
PubChem CID11189535
Molecular FormulaC18H21NO11
Molecular Weight427.36 g/mol
Exact Mass427.11
IUPAC Namemethyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(NC(C)=O)c([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C18H21NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14,16H,7H2,1-5H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyCZMVZUHSHHPKGI-HOCLYGCPSA-N
XLogP0.48
TPSA164.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate
CID 100994508
methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate
CID 100994506
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 101018603
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
methyl (2R,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
methyl (2R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
methyl (2R,3R,4S)-4-acetyloxy-3-amino-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 155011878
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?
The IUPAC name of methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate (CID 11189535) is methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate is COC(=O)c1cc(=O)c(NC(C)=O)c([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)o1.
What is the InChIKey of methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?
The InChIKey is CZMVZUHSHHPKGI-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H21NO11/c1-8(20)19-15-12(24)6-13(18(25)26-5)30-17(15)16(29-11(4)23)14(28-10(3)22)7-27-9(2)21/h6,14,16H,7H2,1-5H3,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate?
methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate has a molecular weight of 427.36 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate is sourced from PubChem (CID 11189535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).