[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate

C14H21NO8 — CID 139093780

IUPAC[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(C)=O
InChIInChI=1S/C14H21NO8/c1-7(16)15-13-11(5-20-8(2)17)21-6-12(22-9(3)18)14(13)23-10(4)19/h11-14H,5-6H2,1-4H3,(H,15,16)/t11-,12+,13-,14-/m1/s1
InChIKeyUBSQULLFKWWEPL-XJFOESAGSA-N
MW331.32 g/mol
LogP-0.68
Rot. Bonds5

About [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 139093780) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID139093780
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(C)=O
InChIInChI=1S/C14H21NO8/c1-7(16)15-13-11(5-20-8(2)17)21-6-12(22-9(3)18)14(13)23-10(4)19/h11-14H,5-6H2,1-4H3,(H,15,16)/t11-,12+,13-,14-/m1/s1
InChIKeyUBSQULLFKWWEPL-XJFOESAGSA-N
XLogP-0.68
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(6S)-5-acetamido-3-acetyloxy-4,6-dimethyloxan-2-yl]methyl acetate;ethane
CID 160503920
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
CID 130375689
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 54215769
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate (CID 139093780) is [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UBSQULLFKWWEPL-XJFOESAGSA-N. The full InChI is InChI=1S/C14H21NO8/c1-7(16)15-13-11(5-20-8(2)17)21-6-12(22-9(3)18)14(13)23-10(4)19/h11-14H,5-6H2,1-4H3,(H,15,16)/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate?
[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 331.32 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).