(3,4,5-triacetyloxyfuran-2-yl)methyl acetate

C13H14O9 — CID 154473273

IUPAC(3,4,5-triacetyloxyfuran-2-yl)methyl acetate
SMILESCC(=O)OCc1oc(OC(C)=O)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C13H14O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h5H2,1-4H3
InChIKeyOBZAGASPTIKYGX-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.12
Rot. Bonds5

About (3,4,5-triacetyloxyfuran-2-yl)methyl acetate

(3,4,5-triacetyloxyfuran-2-yl)methyl acetate (PubChem CID 154473273) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is (3,4,5-triacetyloxyfuran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxyfuran-2-yl)methyl acetate
PubChem CID154473273
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Name(3,4,5-triacetyloxyfuran-2-yl)methyl acetate
SMILESCC(=O)OCc1oc(OC(C)=O)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C13H14O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h5H2,1-4H3
InChIKeyOBZAGASPTIKYGX-UHFFFAOYSA-N
XLogP1.12
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxyfuran-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxyfuran-2-yl)methyl acetate (CID 154473273) is (3,4,5-triacetyloxyfuran-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxyfuran-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxyfuran-2-yl)methyl acetate is CC(=O)OCc1oc(OC(C)=O)c(OC(C)=O)c1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxyfuran-2-yl)methyl acetate?
The InChIKey is OBZAGASPTIKYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h5H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxyfuran-2-yl)methyl acetate?
(3,4,5-triacetyloxyfuran-2-yl)methyl acetate has a molecular weight of 314.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxyfuran-2-yl)methyl acetate is sourced from PubChem (CID 154473273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).