(2S,5R,6R)-6-[[(E)-Hex-3-Enoyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
[CAS# 118-53-6]

Identification

• Name: (2S,5R,6R)-6-[[(E)-Hex-3-Enoyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[[(E)-1-Oxohex-3-Enyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[(E)-Hex-3-Enoyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 2-Pentenylpenicillin
• Molecular Formula: C₁₄H₂₀N₂O₄S
• Molecular Weight: 312.38
• CAS Registry Number: 118-53-6
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2NC(C\C=C\CC)=O
• InChI: 1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/b6-5+/t9-,10+,12-/m1/s1
• InChIKey: QRLCJUNAKLMRGP-ZTWGYATJSA-N

Properties

• Density: 1.334g/cm³ (Cal.)
• Boiling point: 598.748°C at 760 mmHg (Cal.)
• Flash point: 315.911°C (Cal.)