sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H10NNaO4S — CID 70525414

About sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70525414) has the molecular formula C8H10NNaO4S and a molecular weight of 239.23 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70525414
• Molecular Formula: C8H10NNaO4S
• Molecular Weight: 239.23 g/mol
• Exact Mass: 239.02
• IUPAC Name: sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](O)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C8H11NO4S.Na/c1-8(2)4(7(12)13)9-5(11)3(10)6(9)14-8;/h3-4,6,10H,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1
• InChIKey: OMMHURPCMRIJQK-ZXSAOVMCSA-M
• XLogP: -4.84
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.23
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70525414) is sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](O)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is OMMHURPCMRIJQK-ZXSAOVMCSA-M. The full InChI is InChI=1S/C8H11NO4S.Na/c1-8(2)4(7(12)13)9-5(11)3(10)6(9)14-8;/h3-4,6,10H,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 239.23 g/mol, XLogP of -4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).