(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H28O4Si — CID 59194188

IUPAC(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(C)=O
InChIInChI=1S/C17H28O4Si/c1-5-22(6-2,7-3)21-16-11-15-14(10-17(19)20-15)13(16)9-8-12(4)18/h8-9,13-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14-,15+,16-/m1/s1
InChIKeyQTWROUXCLHFBLW-CPBAPSRBSA-N
MW324.49 g/mol
LogP3.47
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59194188) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59194188
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(C)=O
InChIInChI=1S/C17H28O4Si/c1-5-22(6-2,7-3)21-16-11-15-14(10-17(19)20-15)13(16)9-8-12(4)18/h8-9,13-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14-,15+,16-/m1/s1
InChIKeyQTWROUXCLHFBLW-CPBAPSRBSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59194188) is (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(C)=O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QTWROUXCLHFBLW-CPBAPSRBSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-5-22(6-2,7-3)21-16-11-15-14(10-17(19)20-15)13(16)9-8-12(4)18/h8-9,13-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14-,15+,16-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 324.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-3-oxobut-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).