2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate

C10H12O6 — CID 14105177

IUPAC2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate
SMILESCC(=O)OCCC1=C(OC(C)=O)C(=O)OC1
InChIInChI=1S/C10H12O6/c1-6(11)14-4-3-8-5-15-10(13)9(8)16-7(2)12/h3-5H2,1-2H3
InChIKeyFHHHDQMBCSPAQP-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.31
Rot. Bonds4

About 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate

2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate (PubChem CID 14105177) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate
PubChem CID14105177
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate
SMILESCC(=O)OCCC1=C(OC(C)=O)C(=O)OC1
InChIInChI=1S/C10H12O6/c1-6(11)14-4-3-8-5-15-10(13)9(8)16-7(2)12/h3-5H2,1-2H3
InChIKeyFHHHDQMBCSPAQP-UHFFFAOYSA-N
XLogP0.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate?
The IUPAC name of 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate (CID 14105177) is 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate.
What is the SMILES notation for 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate?
The canonical SMILES for 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate is CC(=O)OCCC1=C(OC(C)=O)C(=O)OC1.
What is the InChIKey of 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate?
The InChIKey is FHHHDQMBCSPAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-6(11)14-4-3-8-5-15-10(13)9(8)16-7(2)12/h3-5H2,1-2H3.
What are the key properties of 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate?
2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate has a molecular weight of 228.20 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-5-oxo-2H-furan-3-yl)ethyl acetate is sourced from PubChem (CID 14105177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).