1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate

C14H22O5 — CID 154598447

IUPAC1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1OC(=O)C2CCOC21
InChIInChI=1S/C14H22O5/c1-5-14(3,4)13(16)18-8(2)10-11-9(6-7-17-11)12(15)19-10/h8-11H,5-7H2,1-4H3
InChIKeyQSRJRVPBZPHILX-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.68
Rot. Bonds4

About 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate

1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 154598447) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate
PubChem CID154598447
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C1OC(=O)C2CCOC21
InChIInChI=1S/C14H22O5/c1-5-14(3,4)13(16)18-8(2)10-11-9(6-7-17-11)12(15)19-10/h8-11H,5-7H2,1-4H3
InChIKeyQSRJRVPBZPHILX-UHFFFAOYSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate (CID 154598447) is 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C1OC(=O)C2CCOC21.
What is the InChIKey of 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is QSRJRVPBZPHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-14(3,4)13(16)18-8(2)10-11-9(6-7-17-11)12(15)19-10/h8-11H,5-7H2,1-4H3.
What are the key properties of 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate?
1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 270.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 154598447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).