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

C17H25NO10 — CID 14974614

IUPAC[(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25NO10/c1-8(19)18(6)17-16(27-12(5)23)15(26-11(4)22)14(25-10(3)21)13(28-17)7-24-9(2)20/h13-17H,7H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJITHCGYDYMWYMJ-NQNKBUKLSA-N
MW403.38 g/mol
LogP-0.45
Rot. Bonds6

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

[(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 14974614) has the molecular formula C17H25NO10 and a molecular weight of 403.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID14974614
Molecular FormulaC17H25NO10
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name[(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25NO10/c1-8(19)18(6)17-16(27-12(5)23)15(26-11(4)22)14(25-10(3)21)13(28-17)7-24-9(2)20/h13-17H,7H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJITHCGYDYMWYMJ-NQNKBUKLSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 14974614) is [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N(C)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is JITHCGYDYMWYMJ-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H25NO10/c1-8(19)18(6)17-16(27-12(5)23)15(26-11(4)22)14(25-10(3)21)13(28-17)7-24-9(2)20/h13-17H,7H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-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 [(2R,3R,4S,5R,6R)-6-[acetyl(methyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14974614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).