6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H27NO6S — CID 131719848

About 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 131719848) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 131719848
• Molecular Formula: C22H27NO6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.16
• IUPAC Name: 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3COC(COCc4ccccc4)C3)C(C)C12
• InChI: InChI=1S/C22H27NO6S/c1-12-18-17(13(2)24)21(25)23(18)19(22(26)27)20(12)30-16-8-15(29-11-16)10-28-9-14-6-4-3-5-7-14/h3-7,12-13,15-18,24H,8-11H2,1-2H3,(H,26,27)
• InChIKey: ADKRXRKYJATJMK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 131719848) is 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3COC(COCc4ccccc4)C3)C(C)C12.

What is the InChIKey of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ADKRXRKYJATJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-12-18-17(13(2)24)21(25)23(18)19(22(26)27)20(12)30-16-8-15(29-11-16)10-28-9-14-6-4-3-5-7-14/h3-7,12-13,15-18,24H,8-11H2,1-2H3,(H,26,27).

What are the key properties of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[5-(phenylmethoxymethyl)oxolan-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 131719848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).