(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H12N2O7S — CID 70516736

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C10H12N2O7S/c1-4(13)19-2-5-3-20(17,18)9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
InChIKeyGPVCYKCSBKWVFX-HZGVNTEJSA-N
MW304.28 g/mol
LogP-2.19
Rot. Bonds3

About (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70516736) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70516736
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C10H12N2O7S/c1-4(13)19-2-5-3-20(17,18)9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
InChIKeyGPVCYKCSBKWVFX-HZGVNTEJSA-N
XLogP-2.19
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70516736) is (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GPVCYKCSBKWVFX-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-4(13)19-2-5-3-20(17,18)9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 304.28 g/mol, XLogP of -2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70516736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).