6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

C15H21NO9S — CID 13343977

About 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (PubChem CID 13343977) has the molecular formula C15H21NO9S and a molecular weight of 391.40 g/mol. Its IUPAC name is 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
• PubChem CID: 13343977
• Molecular Formula: C15H21NO9S
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.09
• IUPAC Name: 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
• SMILES: CC1(C)[C@H](C(=O)OCOC(=O)CCCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C15H21NO9S/c1-15(2)13(16-9(17)7-10(16)26(15,22)23)14(21)25-8-24-12(20)6-4-3-5-11(18)19/h10,13H,3-8H2,1-2H3,(H,18,19)/t10-,13+/m1/s1
• InChIKey: MCYLPMDJNANJCA-MFKMUULPSA-N
• XLogP: -0.19
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (CID 13343977) is 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is CC1(C)[C@H](C(=O)OCOC(=O)CCCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

The InChIKey is MCYLPMDJNANJCA-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21NO9S/c1-15(2)13(16-9(17)7-10(16)26(15,22)23)14(21)25-8-24-12(20)6-4-3-5-11(18)19/h10,13H,3-8H2,1-2H3,(H,18,19)/t10-,13+/m1/s1.

What are the key properties of 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?

6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid has a molecular weight of 391.40 g/mol, XLogP of -0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 13343977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).