[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate

C10H12O8 — CID 54687316

IUPAC[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C10H12O8/c1-4(11)16-3-6(17-5(2)12)9-7(13)8(14)10(15)18-9/h6,9,13-14H,3H2,1-2H3
InChIKeyZKNBGGQFSSARJS-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.27
Rot. Bonds4

About [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate

[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate (PubChem CID 54687316) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate
PubChem CID54687316
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C10H12O8/c1-4(11)16-3-6(17-5(2)12)9-7(13)8(14)10(15)18-9/h6,9,13-14H,3H2,1-2H3
InChIKeyZKNBGGQFSSARJS-UHFFFAOYSA-N
XLogP-0.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate (CID 54687316) is [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate is CC(=O)OCC(OC(C)=O)C1OC(=O)C(O)=C1O.
What is the InChIKey of [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
The InChIKey is ZKNBGGQFSSARJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O8/c1-4(11)16-3-6(17-5(2)12)9-7(13)8(14)10(15)18-9/h6,9,13-14H,3H2,1-2H3.
What are the key properties of [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate?
[2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate has a molecular weight of 260.20 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)ethyl] acetate is sourced from PubChem (CID 54687316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).