1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H36N2O9S2 — CID 131727999

About 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131727999) has the molecular formula C27H36N2O9S2 and a molecular weight of 596.72 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 131727999
• Molecular Formula: C27H36N2O9S2
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(S/C=C\c2scnc2COCCO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C27H36N2O9S2/c1-15-22-21(16(2)31)25(32)29(22)23(24(15)39-12-9-20-19(28-14-40-20)13-35-11-10-30)26(33)36-17(3)37-27(34)38-18-7-5-4-6-8-18/h9,12,14-18,21-22,30-31H,4-8,10-11,13H2,1-3H3/b12-9-/t15-,16-,17?,21-,22-/m1/s1
• InChIKey: UDIUNEFLBFDEGJ-GQUKRONESA-N
• XLogP: 3.80
• TPSA: 144.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131727999) is 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(S/C=C\c2scnc2COCCO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is UDIUNEFLBFDEGJ-GQUKRONESA-N. The full InChI is InChI=1S/C27H36N2O9S2/c1-15-22-21(16(2)31)25(32)29(22)23(24(15)39-12-9-20-19(28-14-40-20)13-35-11-10-30)26(33)36-17(3)37-27(34)38-18-7-5-4-6-8-18/h9,12,14-18,21-22,30-31H,4-8,10-11,13H2,1-3H3/b12-9-/t15-,16-,17?,21-,22-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 596.72 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131727999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).