1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H32N2O9S — CID 70566196

About 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70566196) has the molecular formula C24H32N2O9S and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70566196
• Molecular Formula: C24H32N2O9S
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.18
• IUPAC Name: 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCCCCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C24H32N2O9S/c1-5-6-8-13-17(27)34-15(2)35-22(29)19-24(3,4)36(31,32)21-18(20(28)26(19)21)25-23(30)33-14-16-11-9-7-10-12-16/h7,9-12,15,18-19,21H,5-6,8,13-14H2,1-4H3,(H,25,30)/t15?,18?,19-,21+/m0/s1
• InChIKey: SGXIPPGDGGZXRN-ZZMNMLSYSA-N
• XLogP: 2.04
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70566196) is 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)C(NC(=O)OCc3ccccc3)[C@H]2S(=O)(=O)C1(C)C.

What is the InChIKey of 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SGXIPPGDGGZXRN-ZZMNMLSYSA-N. The full InChI is InChI=1S/C24H32N2O9S/c1-5-6-8-13-17(27)34-15(2)35-22(29)19-24(3,4)36(31,32)21-18(20(28)26(19)21)25-23(30)33-14-16-11-9-7-10-12-16/h7,9-12,15,18-19,21H,5-6,8,13-14H2,1-4H3,(H,25,30)/t15?,18?,19-,21+/m0/s1.

What are the key properties of 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexanoyloxyethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70566196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).