(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate

C10H12O6 — CID 101287948

IUPAC(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate
SMILESCC(=O)OCC1=C(OC(C)=O)C(=O)C(C)O1
InChIInChI=1S/C10H12O6/c1-5-9(13)10(16-7(3)12)8(15-5)4-14-6(2)11/h5H,4H2,1-3H3
InChIKeyISKKZSJCGFLGCV-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.31
Rot. Bonds3

About (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate

(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate (PubChem CID 101287948) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate
PubChem CID101287948
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate
SMILESCC(=O)OCC1=C(OC(C)=O)C(=O)C(C)O1
InChIInChI=1S/C10H12O6/c1-5-9(13)10(16-7(3)12)8(15-5)4-14-6(2)11/h5H,4H2,1-3H3
InChIKeyISKKZSJCGFLGCV-UHFFFAOYSA-N
XLogP0.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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

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Related Compounds

4-acetoxy-2,5-dimethyl-3(2H)-furanone
CID 61334
4-Butyroxy-2,5-dimethyl-3(2H)-furanone
CID 19872333
2-O-Ethyl ascorbic acid
CID 54694369
2-(1,2-dihydroxyethyl)-3,4-dimethoxy-2H-furan-5-one
CID 315264
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dimethoxy-2H-furan-5-one
CID 5249145
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dimethoxy-2H-furan-5-one
CID 6995625
L-Ascorbic acid, 2,3-di-O-methyl-5,6-O-(1-methylethylidene)-
CID 10977677
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxy-5-oxo-2H-furan-3-yl] acetate
CID 44292304
[2-(3,4-dimethoxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] acetate
CID 44292339
[2-acetyloxy-2-(3,4-dimethoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
CID 44292389
[2-(3,4-dimethoxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 44292411
[2-(3,4-dimethoxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] propanoate
CID 44292425

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate (CID 101287948) is (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate is CC(=O)OCC1=C(OC(C)=O)C(=O)C(C)O1.
What is the InChIKey of (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate?
The InChIKey is ISKKZSJCGFLGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-5-9(13)10(16-7(3)12)8(15-5)4-14-6(2)11/h5H,4H2,1-3H3.
What are the key properties of (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate?
(3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate has a molecular weight of 228.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-methyl-4-oxofuran-2-yl)methyl acetate is sourced from PubChem (CID 101287948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).