methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C12H20ClNO8 — CID 165340144

IUPACmethyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(Cl)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C12H20ClNO8/c1-5(16)14-8-6(17)3-12(13,11(20)21-2)22-10(8)9(19)7(18)4-15/h6-10,15,17-19H,3-4H2,1-2H3,(H,14,16)
InChIKeyIHUDXNFXENVHTI-UHFFFAOYSA-N
MW341.74 g/mol
LogP-2.54
Rot. Bonds5

About methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 165340144) has the molecular formula C12H20ClNO8 and a molecular weight of 341.74 g/mol. Its IUPAC name is methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID165340144
Molecular FormulaC12H20ClNO8
Molecular Weight341.74 g/mol
Exact Mass341.09
IUPAC Namemethyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(Cl)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C12H20ClNO8/c1-5(16)14-8-6(17)3-12(13,11(20)21-2)22-10(8)9(19)7(18)4-15/h6-10,15,17-19H,3-4H2,1-2H3,(H,14,16)
InChIKeyIHUDXNFXENVHTI-UHFFFAOYSA-N
XLogP-2.54
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 165340144) is methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is COC(=O)C1(Cl)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1.
What is the InChIKey of methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is IHUDXNFXENVHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO8/c1-5(16)14-8-6(17)3-12(13,11(20)21-2)22-10(8)9(19)7(18)4-15/h6-10,15,17-19H,3-4H2,1-2H3,(H,14,16).
What are the key properties of methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 341.74 g/mol, XLogP of -2.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 165340144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).