methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C13H20O4 — CID 134858923

IUPACmethyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCCCCC1OC(=O)[C@]2(C(=O)OC)CCC[C@H]12
InChIInChI=1S/C13H20O4/c1-3-4-7-10-9-6-5-8-13(9,11(14)16-2)12(15)17-10/h9-10H,3-8H2,1-2H3/t9-,10?,13-/m1/s1
InChIKeyFNJXSINJFRWJGV-NDAPUWOLSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds4

About methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 134858923) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID134858923
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCCCCC1OC(=O)[C@]2(C(=O)OC)CCC[C@H]12
InChIInChI=1S/C13H20O4/c1-3-4-7-10-9-6-5-8-13(9,11(14)16-2)12(15)17-10/h9-10H,3-8H2,1-2H3/t9-,10?,13-/m1/s1
InChIKeyFNJXSINJFRWJGV-NDAPUWOLSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 134858923) is methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CCCCC1OC(=O)[C@]2(C(=O)OC)CCC[C@H]12.
What is the InChIKey of methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is FNJXSINJFRWJGV-NDAPUWOLSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-7-10-9-6-5-8-13(9,11(14)16-2)12(15)17-10/h9-10H,3-8H2,1-2H3/t9-,10?,13-/m1/s1.
What are the key properties of methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 134858923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).