8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C15H14O4 — CID 134887338

IUPAC8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccccc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C15H14O4/c1-9(16)13-12(10-5-3-2-4-6-10)11-7-8-15(13,18)14(17)19-11/h2-8,11-13,18H,1H3
InChIKeyRACHRULNTJBJAO-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.20
Rot. Bonds2

About 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134887338) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134887338
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccccc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C15H14O4/c1-9(16)13-12(10-5-3-2-4-6-10)11-7-8-15(13,18)14(17)19-11/h2-8,11-13,18H,1H3
InChIKeyRACHRULNTJBJAO-UHFFFAOYSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134887338) is 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)C1C(c2ccccc2)C2C=CC1(O)C(=O)O2.
What is the InChIKey of 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is RACHRULNTJBJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9(16)13-12(10-5-3-2-4-6-10)11-7-8-15(13,18)14(17)19-11/h2-8,11-13,18H,1H3.
What are the key properties of 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 258.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134887338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).