[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate

C10H13FO5 — CID 135039564

IUPAC[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC(CF)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13FO5/c1-6(12)15-8-3-4-14-9(5-11)10(8)16-7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeyINPDUXNBAVPBFU-RCAUJQPQSA-N
MW232.21 g/mol
LogP0.73
Rot. Bonds3

About [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate

[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 135039564) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID135039564
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Name[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=COC(CF)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13FO5/c1-6(12)15-8-3-4-14-9(5-11)10(8)16-7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeyINPDUXNBAVPBFU-RCAUJQPQSA-N
XLogP0.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate (CID 135039564) is [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@@H]1C=COC(CF)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is INPDUXNBAVPBFU-RCAUJQPQSA-N. The full InChI is InChI=1S/C10H13FO5/c1-6(12)15-8-3-4-14-9(5-11)10(8)16-7(2)13/h3-4,8-10H,5H2,1-2H3/t8-,9?,10-/m1/s1.
What are the key properties of [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate?
[(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 232.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-acetyloxy-2-(fluoromethyl)-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 135039564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).