[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate

C13H20O7 — CID 59566581

IUPAC[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1OC(CO)C2OC(=O)OC12
InChIInChI=1S/C13H20O7/c1-4-13(2,3)11(15)17-6-8-10-9(7(5-14)18-8)19-12(16)20-10/h7-10,14H,4-6H2,1-3H3
InChIKeySULQCDCXPJCVCT-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.63
Rot. Bonds5

About [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate

[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate (PubChem CID 59566581) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate
PubChem CID59566581
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1OC(CO)C2OC(=O)OC12
InChIInChI=1S/C13H20O7/c1-4-13(2,3)11(15)17-6-8-10-9(7(5-14)18-8)19-12(16)20-10/h7-10,14H,4-6H2,1-3H3
InChIKeySULQCDCXPJCVCT-UHFFFAOYSA-N
XLogP0.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate (CID 59566581) is [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1OC(CO)C2OC(=O)OC12.
What is the InChIKey of [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is SULQCDCXPJCVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-13(2,3)11(15)17-6-8-10-9(7(5-14)18-8)19-12(16)20-10/h7-10,14H,4-6H2,1-3H3.
What are the key properties of [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate?
[6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 288.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).