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

C23H26ClN3O10S — CID 22797200

About 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

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 (PubChem CID 22797200) has the molecular formula C23H26ClN3O10S and a molecular weight of 571.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22797200
• Molecular Formula: C23H26ClN3O10S
• Molecular Weight: 571.99 g/mol
• Exact Mass: 571.10
• IUPAC Name: 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
• SMILES: CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(N)Cc3ccc4c(c3)OCO4)C(=O)N12.Cl
• InChI: InChI=1S/C23H25N3O10S.ClH/c1-11(27)32-7-14-8-37-22-18(21(30)26(22)19(14)23(31)36-9-33-12(2)28)25-20(29)15(24)5-13-3-4-16-17(6-13)35-10-34-16;/h3-4,6,15,18,22H,5,7-10,24H2,1-2H3,(H,25,29);1H/t15?,18-,22-;/m1./s1
• InChIKey: ISHKIBCHTHZHFQ-VWBWDHAOSA-N
• XLogP: -0.01
• TPSA: 172.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.99
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(N)Cc3ccc4c(c3)OCO4)C(=O)N12.Cl.

What is the InChIKey of 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?

The InChIKey is ISHKIBCHTHZHFQ-VWBWDHAOSA-N. The full InChI is InChI=1S/C23H25N3O10S.ClH/c1-11(27)32-7-14-8-37-22-18(21(30)26(22)19(14)23(31)36-9-33-12(2)28)25-20(29)15(24)5-13-3-4-16-17(6-13)35-10-34-16;/h3-4,6,15,18,22H,5,7-10,24H2,1-2H3,(H,25,29);1H/t15?,18-,22-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 571.99 g/mol, XLogP of -0.01, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22797200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).