(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one

C27H22F2O2 — CID 44604156

IUPAC(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H22F2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1
InChIKeyAPMVQPIPSCPBFD-NKPLSRDGSA-N
MW416.47 g/mol
LogP5.79
Rot. Bonds4

About (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one

(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (PubChem CID 44604156) has the molecular formula C27H22F2O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.

Molecular Properties

Compound Name(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
PubChem CID44604156
Molecular FormulaC27H22F2O2
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
SMILESO=C1[C@H]2COC[C@]1(C=C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](c1ccccc1)C2
InChIInChI=1S/C27H22F2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1
InChIKeyAPMVQPIPSCPBFD-NKPLSRDGSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-Fluorophenyl)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 68334656
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606103
(1S,5R,7S)-1-[2,2-bis(4-chlorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606272
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606274
(4S)-8,8-diphenyl-4-(2-phenylethyl)-6,10-dioxaspiro[4.5]decan-2-one
CID 132558693
(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139123721
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-fluorophenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606102
Phenethyl 5-oxo-2,3-diphenyl-cyclopentane-1-carboxylate
CID 415952
methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 10621442
methyl (1S,4S,6S)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 11795729
methyl (1R,4R,5R)-4-methyl-7-oxo-2,3,5-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 15372333

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The IUPAC name of (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one (CID 44604156) is (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one.
What is the SMILES notation for (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The canonical SMILES for (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is O=C1[C@H]2COC[C@]1(C=C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](c1ccccc1)C2.
What is the InChIKey of (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
The InChIKey is APMVQPIPSCPBFD-NKPLSRDGSA-N. The full InChI is InChI=1S/C27H22F2O2/c28-22-10-6-18(7-11-22)24(19-8-12-23(29)13-9-19)15-27-17-31-16-21(26(27)30)14-25(27)20-4-2-1-3-5-20/h1-13,15,21,25H,14,16-17H2/t21-,25+,27-/m1/s1.
What are the key properties of (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one?
(1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one has a molecular weight of 416.47 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-1-[2,2-bis(4-fluorophenyl)ethenyl]-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one is sourced from PubChem (CID 44604156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).