[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate

C17H27NO8 — CID 142653413

IUPAC[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate
SMILESC=CCOCC[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO8/c1-5-7-23-8-6-13-15(18-10(2)20)17(25-12(4)22)16(24-11(3)21)14(9-19)26-13/h5,13-17,19H,1,6-9H2,2-4H3,(H,18,20)/t13-,14-,15+,16+,17-/m1/s1
InChIKeySJQCRVGBVVJCIR-UHDSXZAQSA-N
MW373.40 g/mol
LogP-0.29
Rot. Bonds9

About [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate

[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate (PubChem CID 142653413) has the molecular formula C17H27NO8 and a molecular weight of 373.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate
PubChem CID142653413
Molecular FormulaC17H27NO8
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Name[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate
SMILESC=CCOCC[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO8/c1-5-7-23-8-6-13-15(18-10(2)20)17(25-12(4)22)16(24-11(3)21)14(9-19)26-13/h5,13-17,19H,1,6-9H2,2-4H3,(H,18,20)/t13-,14-,15+,16+,17-/m1/s1
InChIKeySJQCRVGBVVJCIR-UHDSXZAQSA-N
XLogP-0.29
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate
CID 166739616
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate
CID 142653408
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate (CID 142653413) is [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate is C=CCOCC[C@H]1O[C@H](CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate?
The InChIKey is SJQCRVGBVVJCIR-UHDSXZAQSA-N. The full InChI is InChI=1S/C17H27NO8/c1-5-7-23-8-6-13-15(18-10(2)20)17(25-12(4)22)16(24-11(3)21)14(9-19)26-13/h5,13-17,19H,1,6-9H2,2-4H3,(H,18,20)/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate?
[(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate has a molecular weight of 373.40 g/mol, XLogP of -0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-(2-prop-2-enoxyethyl)oxan-3-yl] acetate is sourced from PubChem (CID 142653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).