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

C16H22BrNO10S — CID 135078634

IUPACoxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)OC2CCOCC2)N2C(=O)C(Br)(CO)[C@H]2S1(=O)=O
InChIInChI=1S/C16H22BrNO10S/c1-15(2)10(18-12(21)16(17,7-19)13(18)29(15,23)24)11(20)26-8-27-14(22)28-9-3-5-25-6-4-9/h9-10,13,19H,3-8H2,1-2H3/t10-,13+,16?/m0/s1
InChIKeyNISNMPAMVVYSOY-UHTIHGQQSA-N
MW500.32 g/mol
LogP-0.31
Rot. Bonds5

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

oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 135078634) has the molecular formula C16H22BrNO10S and a molecular weight of 500.32 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID135078634
Molecular FormulaC16H22BrNO10S
Molecular Weight500.32 g/mol
Exact Mass499.01
IUPAC Nameoxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)OC2CCOCC2)N2C(=O)C(Br)(CO)[C@H]2S1(=O)=O
InChIInChI=1S/C16H22BrNO10S/c1-15(2)10(18-12(21)16(17,7-19)13(18)29(15,23)24)11(20)26-8-27-14(22)28-9-3-5-25-6-4-9/h9-10,13,19H,3-8H2,1-2H3/t10-,13+,16?/m0/s1
InChIKeyNISNMPAMVVYSOY-UHTIHGQQSA-N
XLogP-0.31
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 135078634) is oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-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 oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-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)OC2CCOCC2)N2C(=O)C(Br)(CO)[C@H]2S1(=O)=O.
What is the InChIKey of oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NISNMPAMVVYSOY-UHTIHGQQSA-N. The full InChI is InChI=1S/C16H22BrNO10S/c1-15(2)10(18-12(21)16(17,7-19)13(18)29(15,23)24)11(20)26-8-27-14(22)28-9-3-5-25-6-4-9/h9-10,13,19H,3-8H2,1-2H3/t10-,13+,16?/m0/s1.
What are the key properties of oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 500.32 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yloxycarbonyloxymethyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 135078634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).