(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H12F3NO7S2 — CID 57250378

IUPAC(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](OC(=O)CSC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C13H12F3NO7S2/c1-5(18)23-2-6-3-25-11-9(10(20)17(11)8(6)12(21)22)24-7(19)4-26-13(14,15)16/h9,11H,2-4H2,1H3,(H,21,22)/t9-,11-/m1/s1
InChIKeyPLMKHFOTIVHWQY-MWLCHTKSSA-N
MW415.37 g/mol
LogP0.97
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57250378) has the molecular formula C13H12F3NO7S2 and a molecular weight of 415.37 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57250378
Molecular FormulaC13H12F3NO7S2
Molecular Weight415.37 g/mol
Exact Mass415.00
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](OC(=O)CSC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C13H12F3NO7S2/c1-5(18)23-2-6-3-25-11-9(10(20)17(11)8(6)12(21)22)24-7(19)4-26-13(14,15)16/h9,11H,2-4H2,1H3,(H,21,22)/t9-,11-/m1/s1
InChIKeyPLMKHFOTIVHWQY-MWLCHTKSSA-N
XLogP0.97
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12922763
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87908582
(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354791
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70479617
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18596067
(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445491
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820417
(6R,7R)-3-(acetyloxymethyl)-7-carbamimidoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826427
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57250378) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](OC(=O)CSC(F)(F)F)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PLMKHFOTIVHWQY-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H12F3NO7S2/c1-5(18)23-2-6-3-25-11-9(10(20)17(11)8(6)12(21)22)24-7(19)4-26-13(14,15)16/h9,11H,2-4H2,1H3,(H,21,22)/t9-,11-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 415.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57250378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).