(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one

C17H21FO2 — CID 46197175

IUPAC(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@H](c1ccc(F)cc1)OC2(C)C
InChIInChI=1S/C17H21FO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-4-6-13(18)7-5-11/h4-7,10,12,14,16H,8-9H2,1-3H3/t10-,12+,14-,16-/m0/s1
InChIKeyUDNCTDZBDBHVMO-MXZCIGPVSA-N
MW276.35 g/mol
LogP3.91
Rot. Bonds1

About (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one

(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one (PubChem CID 46197175) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one
PubChem CID46197175
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@H](c1ccc(F)cc1)OC2(C)C
InChIInChI=1S/C17H21FO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-4-6-13(18)7-5-11/h4-7,10,12,14,16H,8-9H2,1-3H3/t10-,12+,14-,16-/m0/s1
InChIKeyUDNCTDZBDBHVMO-MXZCIGPVSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one (CID 46197175) is (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one is C[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@H](c1ccc(F)cc1)OC2(C)C.
What is the InChIKey of (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one?
The InChIKey is UDNCTDZBDBHVMO-MXZCIGPVSA-N. The full InChI is InChI=1S/C17H21FO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-4-6-13(18)7-5-11/h4-7,10,12,14,16H,8-9H2,1-3H3/t10-,12+,14-,16-/m0/s1.
What are the key properties of (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one?
(1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one has a molecular weight of 276.35 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6S)-4-(4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 46197175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).