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

C15H23NO8S — CID 22817327

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C15H23NO8S/c1-14(2,3)13(20)24-7-23-12(19)9-15(4,5)25(21,22)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+/m0/s1
InChIKeyWFDNWPLXTAOACH-ATZCPNFKSA-N
MW377.42 g/mol
LogP-0.57
Rot. Bonds4

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22817327) has the molecular formula C15H23NO8S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22817327
Molecular FormulaC15H23NO8S
Molecular Weight377.42 g/mol
Exact Mass377.11
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C15H23NO8S/c1-14(2,3)13(20)24-7-23-12(19)9-15(4,5)25(21,22)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+/m0/s1
InChIKeyWFDNWPLXTAOACH-ATZCPNFKSA-N
XLogP-0.57
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22817327) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-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 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WFDNWPLXTAOACH-ATZCPNFKSA-N. The full InChI is InChI=1S/C15H23NO8S/c1-14(2,3)13(20)24-7-23-12(19)9-15(4,5)25(21,22)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 377.42 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22817327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).