1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H21NO11S — CID 11430155

About 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11430155) has the molecular formula C15H21NO11S and a molecular weight of 423.40 g/mol. Its IUPAC name is 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 11430155
• Molecular Formula: C15H21NO11S
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.08
• IUPAC Name: 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCOC(=O)OC2COCOC2)N2C(=O)[C@@H](CO)C2S1(=O)=O
• InChI: InChI=1S/C15H21NO11S/c1-15(2)10(16-11(18)9(3-17)12(16)28(15,21)22)13(19)25-7-26-14(20)27-8-4-23-6-24-5-8/h8-10,12,17H,3-7H2,1-2H3/t9-,10+,12?/m1/s1
• InChIKey: SXKQKTMCPYDJBX-WFCWDVHWSA-N
• XLogP: -1.63
• TPSA: 154.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11430155) is 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCOC(=O)OC2COCOC2)N2C(=O)[C@@H](CO)C2S1(=O)=O.

What is the InChIKey of 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SXKQKTMCPYDJBX-WFCWDVHWSA-N. The full InChI is InChI=1S/C15H21NO11S/c1-15(2)10(16-11(18)9(3-17)12(16)28(15,21)22)13(19)25-7-26-14(20)27-8-4-23-6-24-5-8/h8-10,12,17H,3-7H2,1-2H3/t9-,10+,12?/m1/s1.

What are the key properties of 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 423.40 g/mol, XLogP of -1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxan-5-yloxycarbonyloxymethyl (2S,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).