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

C13H18O4 — CID 58241607

IUPAC[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)OC2C=CC[C@@H]21
InChIInChI=1S/C13H18O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h5,7-10H,4,6H2,1-3H3/t8-,9?,10-/m0/s1
InChIKeyJGBFXSLDWYXCKM-SMILAEQMSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds3

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

[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58241607) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
PubChem CID58241607
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1C(=O)OC2C=CC[C@@H]21
InChIInChI=1S/C13H18O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h5,7-10H,4,6H2,1-3H3/t8-,9?,10-/m0/s1
InChIKeyJGBFXSLDWYXCKM-SMILAEQMSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate (CID 58241607) is [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1C(=O)OC2C=CC[C@@H]21.
What is the InChIKey of [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is JGBFXSLDWYXCKM-SMILAEQMSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h5,7-10H,4,6H2,1-3H3/t8-,9?,10-/m0/s1.
What are the key properties of [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate?
[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58241607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).