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

C25H27NO6S — CID 70348045

About prop-2-enyl (2S,5R,6R)-6-[(1S)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70348045) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6R)-6-[(1S)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70348045
• Molecular Formula: C25H27NO6S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.16
• IUPAC Name: prop-2-enyl (2S,5R,6R)-6-[(1S)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)c3c(OCC)ccc4ccccc34)[C@H]2SC1(C)C
• InChI: InChI=1S/C25H27NO6S/c1-5-13-32-24(30)21-25(3,4)33-23-18(22(29)26(21)23)20(28)19(27)17-15-10-8-7-9-14(15)11-12-16(17)31-6-2/h5,7-12,18,20-21,23,28H,1,6,13H2,2-4H3/t18-,20+,21+,23-/m1/s1
• InChIKey: JQNVYTNARSBLQT-LCKKVJLRSA-N
• XLogP: 3.19
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70348045) is prop-2-enyl (2S,5R,6R)-6-[(1S)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)c3c(OCC)ccc4ccccc34)[C@H]2SC1(C)C.

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

The InChIKey is JQNVYTNARSBLQT-LCKKVJLRSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-5-13-32-24(30)21-25(3,4)33-23-18(22(29)26(21)23)20(28)19(27)17-15-10-8-7-9-14(15)11-12-16(17)31-6-2/h5,7-12,18,20-21,23,28H,1,6,13H2,2-4H3/t18-,20+,21+,23-/m1/s1.

What are the key properties of prop-2-enyl (2S,5R,6R)-6-[(1S)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 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)-2-(2-ethoxynaphthalen-1-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70348045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).