(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one

C15H20O3 — CID 169408940

IUPAC(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(C)=O)OC(=O)C2
InChIInChI=1S/C15H20O3/c1-3-7-14-8-4-5-9-15(14,10-6-12(2)16)18-13(17)11-14/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b10-6+/t14-,15+/m0/s1
InChIKeyWKVGMTDYFRSOPE-SZVFQDTKSA-N
MW248.32 g/mol
LogP2.95
Rot. Bonds4

About (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one

(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 169408940) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one
PubChem CID169408940
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(C)=O)OC(=O)C2
InChIInChI=1S/C15H20O3/c1-3-7-14-8-4-5-9-15(14,10-6-12(2)16)18-13(17)11-14/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b10-6+/t14-,15+/m0/s1
InChIKeyWKVGMTDYFRSOPE-SZVFQDTKSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one (CID 169408940) is (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one is CCC[C@@]12CCC=C[C@]1(/C=C/C(C)=O)OC(=O)C2.
What is the InChIKey of (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is WKVGMTDYFRSOPE-SZVFQDTKSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-7-14-8-4-5-9-15(14,10-6-12(2)16)18-13(17)11-14/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b10-6+/t14-,15+/m0/s1.
What are the key properties of (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one?
(3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-[(E)-3-oxobut-1-enyl]-3a-propyl-4,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 169408940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).