(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N2O8S — CID 22850353

IUPAC(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC1(C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C(=O)CCCC(=O)C1=O
InChIInChI=1S/C16H16N2O8S/c1-6(19)26-16(9(21)4-2-3-8(20)12(16)22)7-5-27-14-10(17)13(23)18(14)11(7)15(24)25/h10,14H,2-5,17H2,1H3,(H,24,25)/t10-,14-,16?/m1/s1
InChIKeyRROHKFSIGWADQY-GGNQIRCASA-N
MW396.38 g/mol
LogP-1.24
Rot. Bonds3

About (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22850353) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22850353
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC1(C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C(=O)CCCC(=O)C1=O
InChIInChI=1S/C16H16N2O8S/c1-6(19)26-16(9(21)4-2-3-8(20)12(16)22)7-5-27-14-10(17)13(23)18(14)11(7)15(24)25/h10,14H,2-5,17H2,1H3,(H,24,25)/t10-,14-,16?/m1/s1
InChIKeyRROHKFSIGWADQY-GGNQIRCASA-N
XLogP-1.24
TPSA161.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(1-acetyloxy-2,4-dioxocyclobutyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18654279
(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88729546
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56979495
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(7R)-7-amino-3-(3-amino-2-ethoxy-1-methylpyrazol-3-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 174689150

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22850353) is (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC1(C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C(=O)CCCC(=O)C1=O.
What is the InChIKey of (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RROHKFSIGWADQY-GGNQIRCASA-N. The full InChI is InChI=1S/C16H16N2O8S/c1-6(19)26-16(9(21)4-2-3-8(20)12(16)22)7-5-27-14-10(17)13(23)18(14)11(7)15(24)25/h10,14H,2-5,17H2,1H3,(H,24,25)/t10-,14-,16?/m1/s1.
What are the key properties of (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of -1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(1-acetyloxy-2,3,7-trioxocycloheptyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22850353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).