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

C27H24NNaO6S — CID 164612556

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

sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate (PubChem CID 164612556) has the molecular formula C27H24NNaO6S and a molecular weight of 513.55 g/mol. Its IUPAC name is sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate
• PubChem CID: 164612556
• Molecular Formula: C27H24NNaO6S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.12
• IUPAC Name: sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)C23C(C(=O)OCc2ccccc2)=CCC3C(=O)c2ccccc2)[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C27H25NO6S.Na/c1-26(2)21(22(30)31)28-24(33)27(25(28)35-26)18(20(29)17-11-7-4-8-12-17)13-14-19(27)23(32)34-15-16-9-5-3-6-10-16;/h3-12,14,18,21,25H,13,15H2,1-2H3,(H,30,31);/q;+1/p-1/t18?,21-,25+,27?;/m0./s1
• InChIKey: WSALHOWAIARFML-LBSPMHMNSA-M
• XLogP: -0.64
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate (CID 164612556) is sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate.

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

The canonical SMILES for sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate is CC1(C)S[C@H]2N(C(=O)C23C(C(=O)OCc2ccccc2)=CCC3C(=O)c2ccccc2)[C@H]1C(=O)[O-].[Na+].

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

The InChIKey is WSALHOWAIARFML-LBSPMHMNSA-M. The full InChI is InChI=1S/C27H25NO6S.Na/c1-26(2)21(22(30)31)28-24(33)27(25(28)35-26)18(20(29)17-11-7-4-8-12-17)13-14-19(27)23(32)34-15-16-9-5-3-6-10-16;/h3-12,14,18,21,25H,13,15H2,1-2H3,(H,30,31);/q;+1/p-1/t18?,21-,25+,27?;/m0./s1.

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

sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate has a molecular weight of 513.55 g/mol, XLogP of -0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R)-4'-benzoyl-3,3-dimethyl-7-oxo-1'-phenylmethoxycarbonylspiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-2-carboxylate is sourced from PubChem (CID 164612556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).