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

C13H20O4 — CID 22082278

IUPAC(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CCCC1OC(=O)C2
InChIInChI=1S/C13H20O4/c1-4-12(2,3)11(15)17-13-7-5-6-9(13)16-10(14)8-13/h9H,4-8H2,1-3H3
InChIKeyMNCTXTNTYXUUPD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.20
Rot. Bonds3

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

(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate (PubChem CID 22082278) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate
PubChem CID22082278
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CCCC1OC(=O)C2
InChIInChI=1S/C13H20O4/c1-4-12(2,3)11(15)17-13-7-5-6-9(13)16-10(14)8-13/h9H,4-8H2,1-3H3
InChIKeyMNCTXTNTYXUUPD-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-Oxo-1-oxaspiro[4.4]nonan-4-yl) 2,2-dimethylbutanoate
CID 60108528
(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 1-tert-butyl-2-methylcyclobutane-1-carboxylate
CID 70839735
6-(2,2-dimethylbutyl)-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-4-one
CID 90694187
(3-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) acetate
CID 118504350
(3,3-Dimethyl-2-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl) acetate
CID 118504352
(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) acetate
CID 118504353
(3-Methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate
CID 118546503
(3-Ethyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate
CID 118546508
1-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]furan-6-yl)ethyl 2,2-dimethylbutanoate
CID 154598447
(3aR,6aR)-3a-hydroxy-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10630599
methyl 2-[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
CID 11622604
methyl 2-[(3aS,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]acetate
CID 11694204

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate (CID 22082278) is (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CCCC1OC(=O)C2.
What is the InChIKey of (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate?
The InChIKey is MNCTXTNTYXUUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-12(2,3)11(15)17-13-7-5-6-9(13)16-10(14)8-13/h9H,4-8H2,1-3H3.
What are the key properties of (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate?
(2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 22082278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).