benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H20N2O10S — CID 70507877

About benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70507877) has the molecular formula C24H20N2O10S and a molecular weight of 528.50 g/mol. Its IUPAC name is benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70507877
• Molecular Formula: C24H20N2O10S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.08
• IUPAC Name: benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(O)C(=O)S[C@@H]12
• InChI: InChI=1S/C24H20N2O10S/c1-13(36-24(31)35-12-15-7-9-16(10-8-15)26(32)33)17-20(28)25-18(19(27)23(30)37-21(17)25)22(29)34-11-14-5-3-2-4-6-14/h2-10,13,17,21,27H,11-12H2,1H3/t13-,17+,21+/m1/s1
• InChIKey: YSVYUIOJVTTWNN-JRQSSSKMSA-N
• XLogP: 3.21
• TPSA: 162.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70507877) is benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H](OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(O)C(=O)S[C@@H]12.

What is the InChIKey of benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YSVYUIOJVTTWNN-JRQSSSKMSA-N. The full InChI is InChI=1S/C24H20N2O10S/c1-13(36-24(31)35-12-15-7-9-16(10-8-15)26(32)33)17-20(28)25-18(19(27)23(30)37-21(17)25)22(29)34-11-14-5-3-2-4-6-14/h2-10,13,17,21,27H,11-12H2,1H3/t13-,17+,21+/m1/s1.

What are the key properties of benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 528.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70507877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).