[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate

C15H25NO8 — CID 22216015

IUPAC[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
SMILESCOC[C@H]1O[C@H](OC)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H25NO8/c1-8(17)16(4)12-14(23-10(3)19)13(22-9(2)18)11(7-20-5)24-15(12)21-6/h11-15H,7H2,1-6H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyPSMCNKLWCCUEPF-RYPNDVFKSA-N
MW347.36 g/mol
LogP-0.29
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate (PubChem CID 22216015) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
PubChem CID22216015
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
SMILESCOC[C@H]1O[C@H](OC)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H25NO8/c1-8(17)16(4)12-14(23-10(3)19)13(22-9(2)18)11(7-20-5)24-15(12)21-6/h11-15H,7H2,1-6H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyPSMCNKLWCCUEPF-RYPNDVFKSA-N
XLogP-0.29
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

N-Bromoacetyl-beta-D-glucosamine tetra-O-acetate
CID 198514
N-bromoacetyl-beta-D-galactosamine tetra-O-acetate
CID 198515
N-Acetyl-beta-D-glucosamine tetraacetate
CID 99461
(2R,3S,4R,5R,6R)-5-acetamido-2-(acetoxymethyl)-6-(cyclohexyloxy)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 11166279
D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate
CID 11710828
2-acetamido-1,3,4,6-tetra-O-acetyl-2-deoxymannopyranose
CID 127132
[(2R,3S,4R,5R)-3,4,6-triacetoxy-5-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]methyl acetate
CID 11037598
But4ManNAc
CID 11961316
[(3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] butanoate
CID 42625287
[(2R,3S,4R,5S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl butanoate
CID 42625288
Glucose, 2-deoxy-2-(fluoroacetamido)-1,3,4,6-tetra-O-acetyl-, beta-D-
CID 215218
beta-D-Galactopyranose, 2-deoxy-2-((2-fluoroacetyl)amino)-, 1,3,4,6-tetraacetate
CID 3052159

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate (CID 22216015) is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate is COC[C@H]1O[C@H](OC)[C@H](N(C)C(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate?
The InChIKey is PSMCNKLWCCUEPF-RYPNDVFKSA-N. The full InChI is InChI=1S/C15H25NO8/c1-8(17)16(4)12-14(23-10(3)19)13(22-9(2)18)11(7-20-5)24-15(12)21-6/h11-15H,7H2,1-6H3/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate has a molecular weight of 347.36 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-methoxy-2-(methoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 22216015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).