hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H25NO9S — CID 22814943

IUPAChexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C17H25NO9S/c1-4-5-6-7-14(21)26-10-27-16(22)15-17(3,9-25-11(2)19)28(23,24)13-8-12(20)18(13)15/h13,15H,4-10H2,1-3H3/t13-,15+,17+/m1/s1
InChIKeyBLYDQARCLKDZPH-KMFMINBZSA-N
MW419.45 g/mol
LogP0.29
Rot. Bonds9

About hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22814943) has the molecular formula C17H25NO9S and a molecular weight of 419.45 g/mol. Its IUPAC name is hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namehexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22814943
Molecular FormulaC17H25NO9S
Molecular Weight419.45 g/mol
Exact Mass419.13
IUPAC Namehexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C17H25NO9S/c1-4-5-6-7-14(21)26-10-27-16(22)15-17(3,9-25-11(2)19)28(23,24)13-8-12(20)18(13)15/h13,15H,4-10H2,1-3H3/t13-,15+,17+/m1/s1
InChIKeyBLYDQARCLKDZPH-KMFMINBZSA-N
XLogP0.29
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54483585
sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
CID 23722491
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
(2S,3S,5S)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70430647
2-acetyloxyethyl hexanoate
CID 21336001
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-pentylpyrrolidine-2-carboxamide
CID 4967210
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2S,3S,5R)-3-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13279764
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12835046
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
pentyl hexanoate
CID 10886

Frequently Asked Questions

What is the IUPAC name of hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22814943) is hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O.
What is the InChIKey of hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BLYDQARCLKDZPH-KMFMINBZSA-N. The full InChI is InChI=1S/C17H25NO9S/c1-4-5-6-7-14(21)26-10-27-16(22)15-17(3,9-25-11(2)19)28(23,24)13-8-12(20)18(13)15/h13,15H,4-10H2,1-3H3/t13-,15+,17+/m1/s1.
What are the key properties of hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 0.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22814943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).