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

C13H19NO10 — CID 15488930

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](ON)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO10/c1-5(15)20-8-9(21-6(2)16)11(22-7(3)17)13(24-14)23-10(8)12(18)19-4/h8-11,13H,14H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1
InChIKeyMTKPYIDVPMCFJL-OBBGECFZSA-N
MW349.29 g/mol
LogP-1.43
Rot. Bonds5

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate (PubChem CID 15488930) has the molecular formula C13H19NO10 and a molecular weight of 349.29 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate
PubChem CID15488930
Molecular FormulaC13H19NO10
Molecular Weight349.29 g/mol
Exact Mass349.10
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](ON)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO10/c1-5(15)20-8-9(21-6(2)16)11(22-7(3)17)13(24-14)23-10(8)12(18)19-4/h8-11,13H,14H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1
InChIKeyMTKPYIDVPMCFJL-OBBGECFZSA-N
XLogP-1.43
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate (CID 15488930) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](ON)[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-aminooxyoxane-2-carboxylate?
The InChIKey is MTKPYIDVPMCFJL-OBBGECFZSA-N. The full InChI is InChI=1S/C13H19NO10/c1-5(15)20-8-9(21-6(2)16)11(22-7(3)17)13(24-14)23-10(8)12(18)19-4/h8-11,13H,14H2,1-4H3/t8-,9-,10-,11+,13-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate has a molecular weight of 349.29 g/mol, XLogP of -1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-aminooxyoxane-2-carboxylate is sourced from PubChem (CID 15488930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).