(4,5,5-triacetyloxy-2H-furan-2-yl) acetate

C12H14O9 — CID 142719485

IUPAC(4,5,5-triacetyloxy-2H-furan-2-yl) acetate
SMILESCC(=O)OC1=CC(OC(C)=O)OC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14O9/c1-6(13)17-10-5-11(18-7(2)14)21-12(10,19-8(3)15)20-9(4)16/h5,11H,1-4H3
InChIKeyQAHOQTFREICRDW-UHFFFAOYSA-N
MW302.24 g/mol
LogP0.13
Rot. Bonds4

About (4,5,5-triacetyloxy-2H-furan-2-yl) acetate

(4,5,5-triacetyloxy-2H-furan-2-yl) acetate (PubChem CID 142719485) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is (4,5,5-triacetyloxy-2H-furan-2-yl) acetate.

Molecular Properties

Compound Name(4,5,5-triacetyloxy-2H-furan-2-yl) acetate
PubChem CID142719485
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name(4,5,5-triacetyloxy-2H-furan-2-yl) acetate
SMILESCC(=O)OC1=CC(OC(C)=O)OC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14O9/c1-6(13)17-10-5-11(18-7(2)14)21-12(10,19-8(3)15)20-9(4)16/h5,11H,1-4H3
InChIKeyQAHOQTFREICRDW-UHFFFAOYSA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(Acetyloxy)methyl]-5-methyl-1,3-dioxol-2-one
CID 19611268
(r,s)-4,5-Dimethoxy-5h-furan-2-one
CID 12615322
(3-methoxy-5-oxo-2H-furan-2-yl) acetate
CID 12886070
(r,s)-5-Butoxy-4-methoxy-5h-furan-2-one
CID 85535216
(r,s)-5-Allyloxy-4-methoxy-5h-furan-2-one
CID 85535218
Pyrandiol diacetate
CID 129811109
Acetic acid, 2,2'-(3,6-dimethoxy-1,4-dioxane-2,5-diylidene)bis-, dimethyl ester
CID 5366000
2(5H)-Furanone, 4-[(2-methoxyethoxy)methoxy]-
CID 11206248
Methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate
CID 550082
3-(methoxymethoxy)-2H-furan-5-one
CID 11084001
(2,6-dimethyl-4H-1,3-dioxin-4-yl) acetate
CID 18522463
[[5-(Bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate
CID 19611271

Frequently Asked Questions

What is the IUPAC name of (4,5,5-triacetyloxy-2H-furan-2-yl) acetate?
The IUPAC name of (4,5,5-triacetyloxy-2H-furan-2-yl) acetate (CID 142719485) is (4,5,5-triacetyloxy-2H-furan-2-yl) acetate.
What is the SMILES notation for (4,5,5-triacetyloxy-2H-furan-2-yl) acetate?
The canonical SMILES for (4,5,5-triacetyloxy-2H-furan-2-yl) acetate is CC(=O)OC1=CC(OC(C)=O)OC1(OC(C)=O)OC(C)=O.
What is the InChIKey of (4,5,5-triacetyloxy-2H-furan-2-yl) acetate?
The InChIKey is QAHOQTFREICRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9/c1-6(13)17-10-5-11(18-7(2)14)21-12(10,19-8(3)15)20-9(4)16/h5,11H,1-4H3.
What are the key properties of (4,5,5-triacetyloxy-2H-furan-2-yl) acetate?
(4,5,5-triacetyloxy-2H-furan-2-yl) acetate has a molecular weight of 302.24 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5-triacetyloxy-2H-furan-2-yl) acetate is sourced from PubChem (CID 142719485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).