[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

C16H25NO9 — CID 539114

IUPAC[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N(C)C(C)=O
InChIInChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3
InChIKeyYHVKYAZUIGOUHQ-UHFFFAOYSA-N
MW375.37 g/mol
LogP-0.37
Rot. Bonds6

About [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 539114) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID539114
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N(C)C(C)=O
InChIInChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3
InChIKeyYHVKYAZUIGOUHQ-UHFFFAOYSA-N
XLogP-0.37
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 539114) is [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N(C)C(C)=O.
What is the InChIKey of [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is YHVKYAZUIGOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3.
What are the key properties of [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 375.37 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 539114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).