[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate

C13H18O6 — CID 15747729

IUPAC[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILES[2H]C(C)(C[C@H]1OCC=CC1=O)C([2H])(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m1/s1/i8D,13D
InChIKeyKNJBCRCIJVERMU-AYIJEBANSA-N
MW272.29 g/mol
LogP0.99
Rot. Bonds5

About [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate

[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate (PubChem CID 15747729) has the molecular formula C13H18O6 and a molecular weight of 272.29 g/mol. Its IUPAC name is [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
PubChem CID15747729
Molecular FormulaC13H18O6
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate
SMILES[2H]C(C)(C[C@H]1OCC=CC1=O)C([2H])(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m1/s1/i8D,13D
InChIKeyKNJBCRCIJVERMU-AYIJEBANSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The IUPAC name of [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate (CID 15747729) is [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate.
What is the SMILES notation for [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The canonical SMILES for [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate is [2H]C(C)(C[C@H]1OCC=CC1=O)C([2H])(OC(C)=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate?
The InChIKey is KNJBCRCIJVERMU-AYIJEBANSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(7-12-11(16)5-4-6-17-12)13(18-9(2)14)19-10(3)15/h4-5,8,12-13H,6-7H2,1-3H3/t8?,12-/m1/s1/i8D,13D.
What are the key properties of [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate?
[1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate has a molecular weight of 272.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-1,2-dideuterio-2-methyl-3-[(6R)-5-oxo-2H-pyran-6-yl]propyl] acetate is sourced from PubChem (CID 15747729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).