(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C15H14O3 — CID 101058610

IUPAC(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccccc1
InChIInChI=1S/C15H14O3/c1-9(16)11-8-14-12(7-13(11)15(17)18-14)10-5-3-2-4-6-10/h2-7,11,13-14H,8H2,1H3/t11-,13-,14-/m0/s1
InChIKeyJJLDCFCJHCLBQP-UBHSHLNASA-N
MW242.27 g/mol
LogP2.22
Rot. Bonds2

About (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 101058610) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID101058610
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccccc1
InChIInChI=1S/C15H14O3/c1-9(16)11-8-14-12(7-13(11)15(17)18-14)10-5-3-2-4-6-10/h2-7,11,13-14H,8H2,1H3/t11-,13-,14-/m0/s1
InChIKeyJJLDCFCJHCLBQP-UBHSHLNASA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S,8S)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 15505094
(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 101058613
3-acetyl-5-phenoxyoxolan-2-one
CID 134975629
3-acetyl-5-(2-ethoxyphenyl)oxolan-2-one
CID 82131092
(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
CID 11122751
4-phenyloxetane-2-carboxylic acid
CID 20744932
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 135069444
4-acetyl-2-phenyl-4H-1,3-oxazol-5-one
CID 13223325
3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one
CID 82130865

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 101058610) is (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccccc1.
What is the InChIKey of (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is JJLDCFCJHCLBQP-UBHSHLNASA-N. The full InChI is InChI=1S/C15H14O3/c1-9(16)11-8-14-12(7-13(11)15(17)18-14)10-5-3-2-4-6-10/h2-7,11,13-14H,8H2,1H3/t11-,13-,14-/m0/s1.
What are the key properties of (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 242.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R)-8-acetyl-6-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 101058610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).