methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate

C17H23NO13 — CID 10742133

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)NCOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23NO13/c1-7(19)26-6-18-17(24)31-16-14(29-10(4)22)12(28-9(3)21)11(27-8(2)20)13(30-16)15(23)25-5/h11-14,16H,6H2,1-5H3,(H,18,24)/t11-,12-,13-,14+,16-/m0/s1
InChIKeyFGECMLBOYIFCEZ-IPVBOJNNSA-N
MW449.37 g/mol
LogP-1.07
Rot. Bonds7

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate (PubChem CID 10742133) has the molecular formula C17H23NO13 and a molecular weight of 449.37 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
PubChem CID10742133
Molecular FormulaC17H23NO13
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)NCOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23NO13/c1-7(19)26-6-18-17(24)31-16-14(29-10(4)22)12(28-9(3)21)11(27-8(2)20)13(30-16)15(23)25-5/h11-14,16H,6H2,1-5H3,(H,18,24)/t11-,12-,13-,14+,16-/m0/s1
InChIKeyFGECMLBOYIFCEZ-IPVBOJNNSA-N
XLogP-1.07
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
CID 14048635
methyl 3,4,5-triacetyloxy-6-[(2R)-butan-2-yl]oxyoxane-2-carboxylate
CID 91752390
methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 67984488
methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
CID 154983072
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate (CID 10742133) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC(=O)NCOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate?
The InChIKey is FGECMLBOYIFCEZ-IPVBOJNNSA-N. The full InChI is InChI=1S/C17H23NO13/c1-7(19)26-6-18-17(24)31-16-14(29-10(4)22)12(28-9(3)21)11(27-8(2)20)13(30-16)15(23)25-5/h11-14,16H,6H2,1-5H3,(H,18,24)/t11-,12-,13-,14+,16-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate has a molecular weight of 449.37 g/mol, XLogP of -1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethylcarbamoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 10742133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).