(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate

C12H15FO7 — CID 70914484

IUPAC(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(F)C=C1OC(C)=O
InChIInChI=1S/C12H15FO7/c1-6(14)17-5-11-10(18-7(2)15)4-9(13)12(20-11)19-8(3)16/h4,9,11-12H,5H2,1-3H3
InChIKeyVLYZOIGRRZVCDB-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.62
Rot. Bonds4

About (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate

(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate (PubChem CID 70914484) has the molecular formula C12H15FO7 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate.

Molecular Properties

Compound Name(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate
PubChem CID70914484
Molecular FormulaC12H15FO7
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(F)C=C1OC(C)=O
InChIInChI=1S/C12H15FO7/c1-6(14)17-5-11-10(18-7(2)15)4-9(13)12(20-11)19-8(3)16/h4,9,11-12H,5H2,1-3H3
InChIKeyVLYZOIGRRZVCDB-UHFFFAOYSA-N
XLogP0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The IUPAC name of (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate (CID 70914484) is (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate.
What is the SMILES notation for (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The canonical SMILES for (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(F)C=C1OC(C)=O.
What is the InChIKey of (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
The InChIKey is VLYZOIGRRZVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO7/c1-6(14)17-5-11-10(18-7(2)15)4-9(13)12(20-11)19-8(3)16/h4,9,11-12H,5H2,1-3H3.
What are the key properties of (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate?
(2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate has a molecular weight of 290.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diacetyloxy-3-fluoro-3,6-dihydro-2H-pyran-6-yl)methyl acetate is sourced from PubChem (CID 70914484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).