methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate

C19H29NO11 — CID 11259401

IUPACmethyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](C[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H29NO11/c1-10(21)20-17-15(7-14(29-12(3)23)9-28-11(2)22)31-19(27-6,18(25)26-5)8-16(17)30-13(4)24/h14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19-/m0/s1
InChIKeyWISLCJRXAWQXAP-WSRJKRBPSA-N
MW447.44 g/mol
LogP-0.39
Rot. Bonds9

About methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate

methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate (PubChem CID 11259401) has the molecular formula C19H29NO11 and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate
PubChem CID11259401
Molecular FormulaC19H29NO11
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Namemethyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](C[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H29NO11/c1-10(21)20-17-15(7-14(29-12(3)23)9-28-11(2)22)31-19(27-6,18(25)26-5)8-16(17)30-13(4)24/h14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19-/m0/s1
InChIKeyWISLCJRXAWQXAP-WSRJKRBPSA-N
XLogP-0.39
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.39
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 (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate
CID 14505088
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate
CID 11800055
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613
methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 640286

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate (CID 11259401) is methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate is COC(=O)[C@]1(OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](C[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate?
The InChIKey is WISLCJRXAWQXAP-WSRJKRBPSA-N. The full InChI is InChI=1S/C19H29NO11/c1-10(21)20-17-15(7-14(29-12(3)23)9-28-11(2)22)31-19(27-6,18(25)26-5)8-16(17)30-13(4)24/h14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16-,17-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate?
methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 447.44 g/mol, XLogP of -0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S,6S)-5-acetamido-4-acetyloxy-6-[(2S)-2,3-diacetyloxypropyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 11259401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).