acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H18N2O8S — CID 70437999

IUPACacetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCOC(=O)C1=CCS[C@@H]2C(NC(=O)Cc3cc(O)ccc3O)C(=O)N12
InChIInChI=1S/C18H18N2O8S/c1-9(21)27-8-28-18(26)12-4-5-29-17-15(16(25)20(12)17)19-14(24)7-10-6-11(22)2-3-13(10)23/h2-4,6,15,17,22-23H,5,7-8H2,1H3,(H,19,24)/t15?,17-/m1/s1
InChIKeyONDSRYQOKACQDX-OMOCHNIRSA-N
MW422.42 g/mol
LogP-0.01
Rot. Bonds6

About acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70437999) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70437999
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Nameacetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCOC(=O)C1=CCS[C@@H]2C(NC(=O)Cc3cc(O)ccc3O)C(=O)N12
InChIInChI=1S/C18H18N2O8S/c1-9(21)27-8-28-18(26)12-4-5-29-17-15(16(25)20(12)17)19-14(24)7-10-6-11(22)2-3-13(10)23/h2-4,6,15,17,22-23H,5,7-8H2,1H3,(H,19,24)/t15?,17-/m1/s1
InChIKeyONDSRYQOKACQDX-OMOCHNIRSA-N
XLogP-0.01
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70537341
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70556369
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70625332
(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066395
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
sodium 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141474974
2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54179051
acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414307
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154413349
tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54481333
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797200

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70437999) is acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCOC(=O)C1=CCS[C@@H]2C(NC(=O)Cc3cc(O)ccc3O)C(=O)N12.
What is the InChIKey of acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ONDSRYQOKACQDX-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-9(21)27-8-28-18(26)12-4-5-29-17-15(16(25)20(12)17)19-14(24)7-10-6-11(22)2-3-13(10)23/h2-4,6,15,17,22-23H,5,7-8H2,1H3,(H,19,24)/t15?,17-/m1/s1.
What are the key properties of acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 422.42 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70437999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).