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

C15H13FO3 — CID 101058613

IUPAC(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccc(F)cc1
InChIInChI=1S/C15H13FO3/c1-8(17)11-7-14-12(6-13(11)15(18)19-14)9-2-4-10(16)5-3-9/h2-6,11,13-14H,7H2,1H3/t11-,13-,14-/m0/s1
InChIKeyQSPCAEFBCXACTP-UBHSHLNASA-N
MW260.26 g/mol
LogP2.36
Rot. Bonds2

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

(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 101058613) has the molecular formula C15H13FO3 and a molecular weight of 260.26 g/mol. Its IUPAC name is (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID101058613
Molecular FormulaC15H13FO3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccc(F)cc1
InChIInChI=1S/C15H13FO3/c1-8(17)11-7-14-12(6-13(11)15(18)19-14)9-2-4-10(16)5-3-9/h2-6,11,13-14H,7H2,1H3/t11-,13-,14-/m0/s1
InChIKeyQSPCAEFBCXACTP-UBHSHLNASA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 101058613) is (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)[C@@H]1C[C@@H]2OC(=O)[C@H]1C=C2c1ccc(F)cc1.
What is the InChIKey of (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is QSPCAEFBCXACTP-UBHSHLNASA-N. The full InChI is InChI=1S/C15H13FO3/c1-8(17)11-7-14-12(6-13(11)15(18)19-14)9-2-4-10(16)5-3-9/h2-6,11,13-14H,7H2,1H3/t11-,13-,14-/m0/s1.
What are the key properties of (1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4S,8R)-8-acetyl-6-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 260.26 g/mol, XLogP of 2.36, 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-(4-fluorophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 101058613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).