3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one

C15H20O3 — CID 139583263

IUPAC3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@H]1/C=C/C1=CC(=O)OC1
InChIInChI=1S/C15H20O3/c1-10-12(15(2,3)7-6-13(10)16)5-4-11-8-14(17)18-9-11/h4-5,8,10,12H,6-7,9H2,1-3H3/b5-4+/t10-,12-/m0/s1
InChIKeyRYWMKAMLWXSVJC-XVHVLHHCSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one

3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one (PubChem CID 139583263) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one
PubChem CID139583263
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one
SMILESC[C@@H]1C(=O)CCC(C)(C)[C@H]1/C=C/C1=CC(=O)OC1
InChIInChI=1S/C15H20O3/c1-10-12(15(2,3)7-6-13(10)16)5-4-11-8-14(17)18-9-11/h4-5,8,10,12H,6-7,9H2,1-3H3/b5-4+/t10-,12-/m0/s1
InChIKeyRYWMKAMLWXSVJC-XVHVLHHCSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one?
The IUPAC name of 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one (CID 139583263) is 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one is C[C@@H]1C(=O)CCC(C)(C)[C@H]1/C=C/C1=CC(=O)OC1.
What is the InChIKey of 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one?
The InChIKey is RYWMKAMLWXSVJC-XVHVLHHCSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-12(15(2,3)7-6-13(10)16)5-4-11-8-14(17)18-9-11/h4-5,8,10,12H,6-7,9H2,1-3H3/b5-4+/t10-,12-/m0/s1.
What are the key properties of 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one?
3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 139583263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).