[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate

C14H18N2O7 — CID 10544093

IUPAC[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](n2ccnc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-8(17)21-11-6-20-14(16-5-4-15-7-16)13(23-10(3)19)12(11)22-9(2)18/h4-5,7,11-14H,6H2,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyDCHFHSUXIJCIKD-RFGFWPKPSA-N
MW326.31 g/mol
LogP0.21
Rot. Bonds4

About [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate (PubChem CID 10544093) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate
PubChem CID10544093
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](n2ccnc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-8(17)21-11-6-20-14(16-5-4-15-7-16)13(23-10(3)19)12(11)22-9(2)18/h4-5,7,11-14H,6H2,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyDCHFHSUXIJCIKD-RFGFWPKPSA-N
XLogP0.21
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.21
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

[3,4,5-Triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
CID 23277229
[(3R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
CID 134849746
[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
CID 134849747
[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
CID 134850003
N-(alpha-d-xylopyranosyl)imidazole
CID 101115476
N-(d-glucopyranosyl)imidazole
CID 13361737
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-imidazol-1-yloxane-3,4,5-triol
CID 54069260
1-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-1H-imidazole
CID 71464076
N-(2,3,4,6-tetra-O-acetyl-alpha-d-glucopyranosyl)imidazole
CID 129829653
1-Ribosylimidazolylessigsaure
CID 129891183
Methyl 3-[(1-methylimidazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790957
Imidazole, 2-fluoro-1-triacetylribofuranosyl-
CID 536772

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate (CID 10544093) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](n2ccnc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate?
The InChIKey is DCHFHSUXIJCIKD-RFGFWPKPSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-8(17)21-11-6-20-14(16-5-4-15-7-16)13(23-10(3)19)12(11)22-9(2)18/h4-5,7,11-14H,6H2,1-3H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate?
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate has a molecular weight of 326.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate is sourced from PubChem (CID 10544093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).