[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

C17H25NO10 — CID 90479185

IUPAC[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO10/c1-8(19)18(6)14-16(26-11(4)22)15(25-10(3)21)13(7-24-9(2)20)28-17(14)27-12(5)23/h13-17H,7H2,1-6H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyUNJOGVVOSNJNEB-QUSNUVHPSA-N
MW403.38 g/mol
LogP-0.45
Rot. Bonds6

About [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 90479185) has the molecular formula C17H25NO10 and a molecular weight of 403.38 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID90479185
Molecular FormulaC17H25NO10
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO10/c1-8(19)18(6)14-16(26-11(4)22)15(25-10(3)21)13(7-24-9(2)20)28-17(14)27-12(5)23/h13-17H,7H2,1-6H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyUNJOGVVOSNJNEB-QUSNUVHPSA-N
XLogP-0.45
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (CID 90479185) is [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UNJOGVVOSNJNEB-QUSNUVHPSA-N. The full InChI is InChI=1S/C17H25NO10/c1-8(19)18(6)14-16(26-11(4)22)15(25-10(3)21)13(7-24-9(2)20)28-17(14)27-12(5)23/h13-17H,7H2,1-6H3/t13-,14-,15-,16-,17+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 403.38 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-5-[acetyl(methyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).