acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H17NO8S — CID 88609052

IUPACacetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOOCC1=C(C(=O)OCOC(C)=O)N2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C13H17NO8S/c1-6(15)9-11(17)14-10(13(18)21-5-20-7(2)16)8(4-22-19-3)23-12(9)14/h6,9,12,15H,4-5H2,1-3H3/t6?,9?,12-/m1/s1
InChIKeyRGCJZNNWUKQZEF-ALRJZHFGSA-N
MW347.35 g/mol
LogP-0.25
Rot. Bonds7

About acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88609052) has the molecular formula C13H17NO8S and a molecular weight of 347.35 g/mol. Its IUPAC name is acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID88609052
Molecular FormulaC13H17NO8S
Molecular Weight347.35 g/mol
Exact Mass347.07
IUPAC Nameacetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOOCC1=C(C(=O)OCOC(C)=O)N2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C13H17NO8S/c1-6(15)9-11(17)14-10(13(18)21-5-20-7(2)16)8(4-22-19-3)23-12(9)14/h6,9,12,15H,4-5H2,1-3H3/t6?,9?,12-/m1/s1
InChIKeyRGCJZNNWUKQZEF-ALRJZHFGSA-N
XLogP-0.25
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5R)-2-(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid
CID 70510698
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70535161
CID 45278397
CID 45278397
CID 45275946
CID 45275946
2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22841064
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88609052) is acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COOCC1=C(C(=O)OCOC(C)=O)N2C(=O)C(C(C)O)[C@H]2S1.
What is the InChIKey of acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RGCJZNNWUKQZEF-ALRJZHFGSA-N. The full InChI is InChI=1S/C13H17NO8S/c1-6(15)9-11(17)14-10(13(18)21-5-20-7(2)16)8(4-22-19-3)23-12(9)14/h6,9,12,15H,4-5H2,1-3H3/t6?,9?,12-/m1/s1.
What are the key properties of acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 347.35 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88609052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).