(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one

C22H25F3O2 — CID 101355950

IUPAC(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)[C@H]([C@@H](O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H25F3O2/c1-21(2,15-17-11-7-4-8-12-17)20(27)19(22(23,24)25)18(26)14-13-16-9-5-3-6-10-16/h3-12,18-19,26H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyYYILIBZNODARFL-OALUTQOASA-N
MW378.43 g/mol
LogP5.00
Rot. Bonds8

About (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one

(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one (PubChem CID 101355950) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one.

Molecular Properties

Compound Name(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one
PubChem CID101355950
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one
SMILESCC(C)(Cc1ccccc1)C(=O)[C@H]([C@@H](O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H25F3O2/c1-21(2,15-17-11-7-4-8-12-17)20(27)19(22(23,24)25)18(26)14-13-16-9-5-3-6-10-16/h3-12,18-19,26H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyYYILIBZNODARFL-OALUTQOASA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
3-Hydroxy-1,5-diphenyl-1-pentanone
CID 11021438
1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one?
The IUPAC name of (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one (CID 101355950) is (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one.
What is the SMILES notation for (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one?
The canonical SMILES for (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one is CC(C)(Cc1ccccc1)C(=O)[C@H]([C@@H](O)CCc1ccccc1)C(F)(F)F.
What is the InChIKey of (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one?
The InChIKey is YYILIBZNODARFL-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F3O2/c1-21(2,15-17-11-7-4-8-12-17)20(27)19(22(23,24)25)18(26)14-13-16-9-5-3-6-10-16/h3-12,18-19,26H,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one?
(4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one has a molecular weight of 378.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-hydroxy-2,2-dimethyl-1,7-diphenyl-4-(trifluoromethyl)heptan-3-one is sourced from PubChem (CID 101355950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).