(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one

C23H23F3O2 — CID 134951541

IUPAC(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one
SMILESO=C1CCC[C@@]12CC(c1cc(F)c(F)cc1F)O[C@H](CCc1ccccc1)C2
InChIInChI=1S/C23H23F3O2/c24-18-12-20(26)19(25)11-17(18)21-14-23(10-4-7-22(23)27)13-16(28-21)9-8-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,21H,4,7-10,13-14H2/t16-,21?,23-/m1/s1
InChIKeyYKOWLWXIBJOKAL-ONVWQOPBSA-N
MW388.43 g/mol
LogP5.70
Rot. Bonds4

About (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one

(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one (PubChem CID 134951541) has the molecular formula C23H23F3O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one
PubChem CID134951541
Molecular FormulaC23H23F3O2
Molecular Weight388.43 g/mol
Exact Mass388.17
IUPAC Name(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one
SMILESO=C1CCC[C@@]12CC(c1cc(F)c(F)cc1F)O[C@H](CCc1ccccc1)C2
InChIInChI=1S/C23H23F3O2/c24-18-12-20(26)19(25)11-17(18)21-14-23(10-4-7-22(23)27)13-16(28-21)9-8-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,21H,4,7-10,13-14H2/t16-,21?,23-/m1/s1
InChIKeyYKOWLWXIBJOKAL-ONVWQOPBSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-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

(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanone
CID 10237920
4-(Benzyloxy)cyclohexanone
CID 10987369
(5R)-5-(4-fluorophenyl)-3-[3-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144025
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
(5R)-5-(4-fluorophenyl)-3-[2-(methoxymethyl)phenyl]cyclohex-2-en-1-one
CID 44144028
3-Methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one
CID 3826912
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573406
3-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
16-(4-Fluorophenyl)-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione
CID 573696
3-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893816

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one?
The IUPAC name of (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one (CID 134951541) is (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one?
The canonical SMILES for (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one is O=C1CCC[C@@]12CC(c1cc(F)c(F)cc1F)O[C@H](CCc1ccccc1)C2.
What is the InChIKey of (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one?
The InChIKey is YKOWLWXIBJOKAL-ONVWQOPBSA-N. The full InChI is InChI=1S/C23H23F3O2/c24-18-12-20(26)19(25)11-17(18)21-14-23(10-4-7-22(23)27)13-16(28-21)9-8-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,21H,4,7-10,13-14H2/t16-,21?,23-/m1/s1.
What are the key properties of (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one?
(5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one has a molecular weight of 388.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(2-phenylethyl)-9-(2,4,5-trifluorophenyl)-8-oxaspiro[4.5]decan-4-one is sourced from PubChem (CID 134951541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).