(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one

C22H21F3O3 — CID 102283072

IUPAC(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(O)[C@@]12C[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H](c3ccccc3)[C@@H]1C(=O)O2
InChIInChI=1S/C22H21F3O3/c1-20(2,27)21-12-16(13-8-10-15(11-9-13)22(23,24)25)17(18(21)19(26)28-21)14-6-4-3-5-7-14/h3-11,16-18,27H,12H2,1-2H3/t16-,17+,18+,21+/m0/s1
InChIKeyIWSKKEMOJUXTEM-XKGFGPFHSA-N
MW390.40 g/mol
LogP4.66
Rot. Bonds3

About (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one

(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one (PubChem CID 102283072) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
PubChem CID102283072
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(O)[C@@]12C[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H](c3ccccc3)[C@@H]1C(=O)O2
InChIInChI=1S/C22H21F3O3/c1-20(2,27)21-12-16(13-8-10-15(11-9-13)22(23,24)25)17(18(21)19(26)28-21)14-6-4-3-5-7-14/h3-11,16-18,27H,12H2,1-2H3/t16-,17+,18+,21+/m0/s1
InChIKeyIWSKKEMOJUXTEM-XKGFGPFHSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208649
(1S,2S,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 139038198
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 102283067
ethyl (1R,2S,3R,5S)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208651
(1S,2R,3R,5R)-3-(4-bromophenyl)-5-(2-hydroxypropan-2-yl)-2-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283071
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-4-(4-methylphenyl)-3-phenylcyclopentane-1,2-dicarboxylate
CID 102590748

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one (CID 102283072) is (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one is CC(C)(O)[C@@]12C[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H](c3ccccc3)[C@@H]1C(=O)O2.
What is the InChIKey of (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one?
The InChIKey is IWSKKEMOJUXTEM-XKGFGPFHSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-20(2,27)21-12-16(13-8-10-15(11-9-13)22(23,24)25)17(18(21)19(26)28-21)14-6-4-3-5-7-14/h3-11,16-18,27H,12H2,1-2H3/t16-,17+,18+,21+/m0/s1.
What are the key properties of (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one?
(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one has a molecular weight of 390.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 102283072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).