[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate

C17H22N2O9 — CID 71464076

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccnc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22N2O9/c1-9(20)24-7-13-14(25-10(2)21)15(26-11(3)22)16(27-12(4)23)17(28-13)19-6-5-18-8-19/h5-6,8,13-17H,7H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyWTICWOCDMOSFLJ-NQNKBUKLSA-N
MW398.37 g/mol
LogP0.14
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate (PubChem CID 71464076) has the molecular formula C17H22N2O9 and a molecular weight of 398.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate
PubChem CID71464076
Molecular FormulaC17H22N2O9
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccnc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22N2O9/c1-9(20)24-7-13-14(25-10(2)21)15(26-11(3)22)16(27-12(4)23)17(28-13)19-6-5-18-8-19/h5-6,8,13-17H,7H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyWTICWOCDMOSFLJ-NQNKBUKLSA-N
XLogP0.14
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate (CID 71464076) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccnc2)[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)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate?
The InChIKey is WTICWOCDMOSFLJ-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H22N2O9/c1-9(20)24-7-13-14(25-10(2)21)15(26-11(3)22)16(27-12(4)23)17(28-13)19-6-5-18-8-19/h5-6,8,13-17H,7H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate has a molecular weight of 398.37 g/mol, XLogP of 0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-imidazol-1-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 71464076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).