3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid

C19H19NO10S — CID 14760249

IUPAC3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)OCc3cccc(C(=O)O)c3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-4-3-5-12(6-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyBMJGMDJBNQVYDB-DOTOQJQBSA-N
MW453.43 g/mol
LogP-0.14
Rot. Bonds7

About 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid

3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid (PubChem CID 14760249) has the molecular formula C19H19NO10S and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
PubChem CID14760249
Molecular FormulaC19H19NO10S
Molecular Weight453.43 g/mol
Exact Mass453.07
IUPAC Name3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)OCc3cccc(C(=O)O)c3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-4-3-5-12(6-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyBMJGMDJBNQVYDB-DOTOQJQBSA-N
XLogP-0.14
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760241
(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605629
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylethoxy)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726847
2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 15932418
(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605638
tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22845002
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
(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
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67823435
2-[[(6R,7S)-3-(benzylcarbamoyloxycarbonyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 10324554

Frequently Asked Questions

What is the IUPAC name of 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid (CID 14760249) is 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid is CO[C@H]1C(=O)N2C(C(=O)OCc3cccc(C(=O)O)c3)=C(COC(C)=O)CS(=O)(=O)[C@H]12.
What is the InChIKey of 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid?
The InChIKey is BMJGMDJBNQVYDB-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-4-3-5-12(6-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid?
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid has a molecular weight of 453.43 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 14760249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).