oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H23NO10S — CID 11223928

IUPACoxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)OC2CCOCC2)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C16H23NO10S/c1-16(2)11(17-12(19)10(7-18)13(17)28(16,22)23)14(20)25-8-26-15(21)27-9-3-5-24-6-4-9/h9-11,13,18H,3-8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyPOODTBBETNTFEG-NTZNESFSSA-N
MW421.42 g/mol
LogP-0.83
Rot. Bonds5

About oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11223928) has the molecular formula C16H23NO10S and a molecular weight of 421.42 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11223928
Molecular FormulaC16H23NO10S
Molecular Weight421.42 g/mol
Exact Mass421.10
IUPAC Nameoxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)OC2CCOCC2)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C16H23NO10S/c1-16(2)11(17-12(19)10(7-18)13(17)28(16,22)23)14(20)25-8-26-15(21)27-9-3-5-24-6-4-9/h9-11,13,18H,3-8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyPOODTBBETNTFEG-NTZNESFSSA-N
XLogP-0.83
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11223928) is oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCOC(=O)OC2CCOCC2)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.
What is the InChIKey of oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is POODTBBETNTFEG-NTZNESFSSA-N. The full InChI is InChI=1S/C16H23NO10S/c1-16(2)11(17-12(19)10(7-18)13(17)28(16,22)23)14(20)25-8-26-15(21)27-9-3-5-24-6-4-9/h9-11,13,18H,3-8H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 421.42 g/mol, XLogP of -0.83, 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,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).