(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10ClNO7S — CID 67921630

IUPAC(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=C1C(COC(C)=O)=C(C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIInChI=1S/C11H10ClNO7S/c1-4-6(3-20-5(2)14)8(11(16)17)13-9(15)7(12)10(13)21(4,18)19/h7,10H,1,3H2,2H3,(H,16,17)/t7-,10+/m0/s1
InChIKeyIREAEYQAGIUVRR-OIBJUYFYSA-N
MW335.72 g/mol
LogP-0.39
Rot. Bonds3

About (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67921630) has the molecular formula C11H10ClNO7S and a molecular weight of 335.72 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67921630
Molecular FormulaC11H10ClNO7S
Molecular Weight335.72 g/mol
Exact Mass334.99
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=C1C(COC(C)=O)=C(C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
InChIInChI=1S/C11H10ClNO7S/c1-4-6(3-20-5(2)14)8(11(16)17)13-9(15)7(12)10(13)21(4,18)19/h7,10H,1,3H2,2H3,(H,16,17)/t7-,10+/m0/s1
InChIKeyIREAEYQAGIUVRR-OIBJUYFYSA-N
XLogP-0.39
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67921630) is (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C1C(COC(C)=O)=C(C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IREAEYQAGIUVRR-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H10ClNO7S/c1-4-6(3-20-5(2)14)8(11(16)17)13-9(15)7(12)10(13)21(4,18)19/h7,10H,1,3H2,2H3,(H,16,17)/t7-,10+/m0/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 335.72 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67921630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).