[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate

C11H16O7 — CID 14541964

IUPAC[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1O
InChIInChI=1S/C11H16O7/c1-7(12)17-5-9-11(14)8(3-4-16-9)18-10(13)6-15-2/h3-4,8-9,11,14H,5-6H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyUJBNOZYTOPPOKL-KKZNHRDASA-N
MW260.24 g/mol
LogP-0.62
Rot. Bonds5

About [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate

[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate (PubChem CID 14541964) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate
PubChem CID14541964
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1O
InChIInChI=1S/C11H16O7/c1-7(12)17-5-9-11(14)8(3-4-16-9)18-10(13)6-15-2/h3-4,8-9,11,14H,5-6H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyUJBNOZYTOPPOKL-KKZNHRDASA-N
XLogP-0.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate?
The IUPAC name of [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate (CID 14541964) is [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate.
What is the SMILES notation for [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate?
The canonical SMILES for [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate is COCC(=O)O[C@@H]1C=CO[C@H](COC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate?
The InChIKey is UJBNOZYTOPPOKL-KKZNHRDASA-N. The full InChI is InChI=1S/C11H16O7/c1-7(12)17-5-9-11(14)8(3-4-16-9)18-10(13)6-15-2/h3-4,8-9,11,14H,5-6H2,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate?
[(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate has a molecular weight of 260.24 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-(acetyloxymethyl)-3-hydroxy-3,4-dihydro-2H-pyran-4-yl] 2-methoxyacetate is sourced from PubChem (CID 14541964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).