ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate

C13H23NO5 — CID 59036447

IUPACethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CO)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C13H23NO5/c1-5-18-13(17)12-11(14-9(4)16)8(3)7(2)10(6-15)19-12/h7-8,10-12,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyPZXQNKJLMGURJQ-VWNXEWBOSA-N
MW273.33 g/mol
LogP0.09
Rot. Bonds4

About ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate (PubChem CID 59036447) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
PubChem CID59036447
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CO)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C13H23NO5/c1-5-18-13(17)12-11(14-9(4)16)8(3)7(2)10(6-15)19-12/h7-8,10-12,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyPZXQNKJLMGURJQ-VWNXEWBOSA-N
XLogP0.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate with MolForge

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Related Compounds

ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate
CID 59036533
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol
CID 91407841
(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 154621071
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate (CID 59036447) is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CO)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate?
The InChIKey is PZXQNKJLMGURJQ-VWNXEWBOSA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-18-13(17)12-11(14-9(4)16)8(3)7(2)10(6-15)19-12/h7-8,10-12,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,10+,11+,12+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59036447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).