[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate

C12H18O6 — CID 10445219

IUPAC[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](C)(C=O)C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O6/c1-7-10(16-8(2)14)5-12(4,6-13)18-11(7)17-9(3)15/h6-7,10-11H,5H2,1-4H3/t7-,10-,11+,12-/m1/s1
InChIKeyOGADHLLBOSZMIT-KPQFEUGASA-N
MW258.27 g/mol
LogP0.82
Rot. Bonds3

About [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate

[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate (PubChem CID 10445219) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate
PubChem CID10445219
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](C)(C=O)C[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O6/c1-7-10(16-8(2)14)5-12(4,6-13)18-11(7)17-9(3)15/h6-7,10-11H,5H2,1-4H3/t7-,10-,11+,12-/m1/s1
InChIKeyOGADHLLBOSZMIT-KPQFEUGASA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate (CID 10445219) is [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate is CC(=O)O[C@H]1O[C@@](C)(C=O)C[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate?
The InChIKey is OGADHLLBOSZMIT-KPQFEUGASA-N. The full InChI is InChI=1S/C12H18O6/c1-7-10(16-8(2)14)5-12(4,6-13)18-11(7)17-9(3)15/h6-7,10-11H,5H2,1-4H3/t7-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate?
[(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-6-acetyloxy-2-formyl-2,5-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 10445219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).