ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate

C13H22INO8 — CID 10297433

IUPACethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CI)O1
InChIInChI=1S/C13H22INO8/c1-3-22-12(20)13(21)4-7(17)9(15-6(2)16)11(23-13)10(19)8(18)5-14/h7-11,17-19,21H,3-5H2,1-2H3,(H,15,16)/t7-,8+,9+,10+,11?,13-/m0/s1
InChIKeyYACGIQUVBBOIQV-KKRQNTBLSA-N
MW447.22 g/mol
LogP-1.95
Rot. Bonds6

About ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate

ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate (PubChem CID 10297433) has the molecular formula C13H22INO8 and a molecular weight of 447.22 g/mol. Its IUPAC name is ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate
PubChem CID10297433
Molecular FormulaC13H22INO8
Molecular Weight447.22 g/mol
Exact Mass447.04
IUPAC Nameethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CI)O1
InChIInChI=1S/C13H22INO8/c1-3-22-12(20)13(21)4-7(17)9(15-6(2)16)11(23-13)10(19)8(18)5-14/h7-11,17-19,21H,3-5H2,1-2H3,(H,15,16)/t7-,8+,9+,10+,11?,13-/m0/s1
InChIKeyYACGIQUVBBOIQV-KKRQNTBLSA-N
XLogP-1.95
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567288
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 122609169
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate (CID 10297433) is ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate is CCOC(=O)[C@]1(O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CI)O1.
What is the InChIKey of ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate?
The InChIKey is YACGIQUVBBOIQV-KKRQNTBLSA-N. The full InChI is InChI=1S/C13H22INO8/c1-3-22-12(20)13(21)4-7(17)9(15-6(2)16)11(23-13)10(19)8(18)5-14/h7-11,17-19,21H,3-5H2,1-2H3,(H,15,16)/t7-,8+,9+,10+,11?,13-/m0/s1.
What are the key properties of ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate?
ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate has a molecular weight of 447.22 g/mol, XLogP of -1.95, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 10297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).