1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate

C13H18O7 — CID 59566556

IUPAC1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1OC(=O)C2OC(=O)OC21
InChIInChI=1S/C13H18O7/c1-5-13(3,4)11(15)17-6(2)7-8-9(10(14)18-7)20-12(16)19-8/h6-9H,5H2,1-4H3
InChIKeyHQPSELVTXULWPD-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.18
Rot. Bonds4

About 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate

1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 59566556) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
PubChem CID59566556
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1OC(=O)C2OC(=O)OC21
InChIInChI=1S/C13H18O7/c1-5-13(3,4)11(15)17-6(2)7-8-9(10(14)18-7)20-12(16)19-8/h6-9H,5H2,1-4H3
InChIKeyHQPSELVTXULWPD-UHFFFAOYSA-N
XLogP1.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate (CID 59566556) is 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C1OC(=O)C2OC(=O)OC21.
What is the InChIKey of 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is HQPSELVTXULWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-13(3,4)11(15)17-6(2)7-8-9(10(14)18-7)20-12(16)19-8/h6-9H,5H2,1-4H3.
What are the key properties of 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate?
1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 286.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59566556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).