(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H11NO6S — CID 57220766

IUPAC(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)S[C@H]12
InChIInChI=1S/C10H11NO6S/c1-4(12)17-3-5-6(10(14)15)11-8(13)7(16-2)9(11)18-5/h7,9H,3H2,1-2H3,(H,14,15)/t7-,9+/m0/s1
InChIKeyBDKMFXNPTMPHMD-IONNQARKSA-N
MW273.27 g/mol
LogP-0.22
Rot. Bonds4

About (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57220766) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57220766
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)S[C@H]12
InChIInChI=1S/C10H11NO6S/c1-4(12)17-3-5-6(10(14)15)11-8(13)7(16-2)9(11)18-5/h7,9H,3H2,1-2H3,(H,14,15)/t7-,9+/m0/s1
InChIKeyBDKMFXNPTMPHMD-IONNQARKSA-N
XLogP-0.22
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(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,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 57289837
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
(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
(6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154448089
(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
acetyloxymethyl (5R)-6-(1-hydroxyethyl)-3-(methylperoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88609052
(6R,7S)-4-[(3,4-dichlorophenyl)methyl]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154448080
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57220766) is (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)S[C@H]12.
What is the InChIKey of (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BDKMFXNPTMPHMD-IONNQARKSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-4(12)17-3-5-6(10(14)15)11-8(13)7(16-2)9(11)18-5/h7,9H,3H2,1-2H3,(H,14,15)/t7-,9+/m0/s1.
What are the key properties of (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57220766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).