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

C13H20O4 — CID 118155454

IUPAC[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2CCC[C@H]21
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/t8-,9+,10+/m1/s1
InChIKeyMLFWPWYZOAWCNY-UTLUCORTSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds3

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

[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate (PubChem CID 118155454) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
PubChem CID118155454
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2CCC[C@H]21
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/t8-,9+,10+/m1/s1
InChIKeyMLFWPWYZOAWCNY-UTLUCORTSA-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

Analyze [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
CID 155531685
(2-Oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932152
[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59711387
1,1,1,3,3,3-Hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 90874536
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 91602821
(2-Oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylbutanoate
CID 123461545
(2-Oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate
CID 153464247
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-cyclopentyl-2-iodoacetate
CID 11824686
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-cyclopentyl-2-iodoacetate
CID 134988647
2-O-(1-cyclopentyl-2-ethoxy-2-oxoethyl) 1-O-methyl oxalate
CID 176430516
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,4-diethylcyclopentane-1-carboxylate
CID 53805212
(2-Oxooxolan-3-yl) 2,4-diethyl-1-methylcyclopentane-1-carboxylate
CID 57895838

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate (CID 118155454) is [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@H]2CCC[C@H]21.
What is the InChIKey of [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is MLFWPWYZOAWCNY-UTLUCORTSA-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/t8-,9+,10+/m1/s1.
What are the key properties of [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
[(3S,3aR,6aS)-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 [(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).