(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

C13H20O4 — CID 59711383

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C13H20O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h8-10H,4-7H2,1-3H3
InChIKeyMLFWPWYZOAWCNY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds3

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (PubChem CID 59711383) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
PubChem CID59711383
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C13H20O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h8-10H,4-7H2,1-3H3
InChIKeyMLFWPWYZOAWCNY-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (CID 59711383) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is MLFWPWYZOAWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h8-10H,4-7H2,1-3H3.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59711383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).