ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate

C15H27NO6 — CID 59036375

IUPACethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate
SMILES[3H]OCOC[C@H]1O[C@@H](CC(=O)OCC)[C@H](NC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H27NO6/c1-5-21-14(19)6-12-15(16-11(4)18)10(3)9(2)13(22-12)7-20-8-17/h9-10,12-13,15,17H,5-8H2,1-4H3,(H,16,18)/t9-,10-,12-,13+,15+/m0/s1/i17T
InChIKeyPRHOVXPUYLNKKP-HCTFOCQUSA-N
MW319.39 g/mol
LogP0.45
Rot. Bonds8

About ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate

ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate (PubChem CID 59036375) has the molecular formula C15H27NO6 and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate
PubChem CID59036375
Molecular FormulaC15H27NO6
Molecular Weight319.39 g/mol
Exact Mass319.19
IUPAC Nameethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate
SMILES[3H]OCOC[C@H]1O[C@@H](CC(=O)OCC)[C@H](NC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H27NO6/c1-5-21-14(19)6-12-15(16-11(4)18)10(3)9(2)13(22-12)7-20-8-17/h9-10,12-13,15,17H,5-8H2,1-4H3,(H,16,18)/t9-,10-,12-,13+,15+/m0/s1/i17T
InChIKeyPRHOVXPUYLNKKP-HCTFOCQUSA-N
XLogP0.45
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate with MolForge

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Related Compounds

[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 58091666
ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
CID 59036388
ethyl 2-[(2S,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
CID 59949887
[(3R,4S,5S,6S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl] hexadecanoate
CID 60082377
[(3R,4S,5S,6S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl] decanoate
CID 60082378
[(3R,4S,5S,6S)-2-hydroxy-6-(hydroxymethyl)-5-methyl-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
CID 60082379
[(3R,4S,5S,6S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl] dodecanoate
CID 60082384
[(3R,4S,5S,6S)-2-hydroxy-6-(hydroxymethyl)-5-methyl-3-[[(3R)-3-octadecanoyloxytetradecanoyl]amino]oxan-4-yl] octadecanoate
CID 60082385
[(3R,4S,5S,6S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl] hexanoate
CID 60082387
[(2S,3S,4S,5S)-2-(hydroxymethyl)-3-methyl-5-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] tetradecanoate
CID 60082391
[(3R,4S,5S,6S)-2-hydroxy-6-(hydroxymethyl)-5-methyl-3-(tetradecanoylamino)oxan-4-yl] tetradecanoate
CID 60082398
[(3R,4S,5S,6S)-2-hydroxy-6-(hydroxymethyl)-5-methyl-3-(octadecanoylamino)oxan-4-yl] tetradecanoate
CID 60082406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate (CID 59036375) is ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate is [3H]OCOC[C@H]1O[C@@H](CC(=O)OCC)[C@H](NC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate?
The InChIKey is PRHOVXPUYLNKKP-HCTFOCQUSA-N. The full InChI is InChI=1S/C15H27NO6/c1-5-21-14(19)6-12-15(16-11(4)18)10(3)9(2)13(22-12)7-20-8-17/h9-10,12-13,15,17H,5-8H2,1-4H3,(H,16,18)/t9-,10-,12-,13+,15+/m0/s1/i17T.
What are the key properties of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate?
ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate has a molecular weight of 319.39 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 59036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).