(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C16H13FO2 — CID 71663269

IUPAC(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@H]2[C@H](C#Cc3ccc(F)cc3)[C@@H]3C[C@H]2[C@H]1C3
InChIInChI=1S/C16H13FO2/c17-11-4-1-9(2-5-11)3-6-12-10-7-13-14(8-10)16(18)19-15(12)13/h1-2,4-5,10,12-15H,7-8H2/t10-,12-,13+,14-,15+/m1/s1
InChIKeyUMOYLFLKUARRPS-LFHLZQBKSA-N
MW256.28 g/mol
LogP2.37
Rot. Bonds

About (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 71663269) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID71663269
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@H]2[C@H](C#Cc3ccc(F)cc3)[C@@H]3C[C@H]2[C@H]1C3
InChIInChI=1S/C16H13FO2/c17-11-4-1-9(2-5-11)3-6-12-10-7-13-14(8-10)16(18)19-15(12)13/h1-2,4-5,10,12-15H,7-8H2/t10-,12-,13+,14-,15+/m1/s1
InChIKeyUMOYLFLKUARRPS-LFHLZQBKSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 71663269) is (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@H]2[C@H](C#Cc3ccc(F)cc3)[C@@H]3C[C@H]2[C@H]1C3.
What is the InChIKey of (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is UMOYLFLKUARRPS-LFHLZQBKSA-N. The full InChI is InChI=1S/C16H13FO2/c17-11-4-1-9(2-5-11)3-6-12-10-7-13-14(8-10)16(18)19-15(12)13/h1-2,4-5,10,12-15H,7-8H2/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 256.28 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 71663269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).