prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H21NO6S — CID 70347818

About prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347818) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347818
• Molecular Formula: C19H21NO6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.11
• IUPAC Name: prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@H](O)C(=O)c3cccc(O)c3)[C@H]2SC1(C)C
• InChI: InChI=1S/C19H21NO6S/c1-4-8-26-18(25)15-19(2,3)27-17-12(16(24)20(15)17)14(23)13(22)10-6-5-7-11(21)9-10/h4-7,9,12,14-15,17,21,23H,1,8H2,2-3H3/t12-,14+,15+,17-/m1/s1
• InChIKey: CARWIHFLRZCQLA-VWNJHIHFSA-N
• XLogP: 1.34
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347818) is prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@H]([C@H](O)C(=O)c3cccc(O)c3)[C@H]2SC1(C)C.

What is the InChIKey of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is CARWIHFLRZCQLA-VWNJHIHFSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-8-26-18(25)15-19(2,3)27-17-12(16(24)20(15)17)14(23)13(22)10-6-5-7-11(21)9-10/h4-7,9,12,14-15,17,21,23H,1,8H2,2-3H3/t12-,14+,15+,17-/m1/s1.

What are the key properties of prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).