Cyclandelate Impurity 2

CAT: 1299-RM-C400002-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C400002-04Size:100 mg

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CAS Number

16623-22-6

Synonyms

3,3,5-trimethylcyclohexyl 2-oxo-2-phenylacetate

Molecular Formula

C17H22O3

Molecular Weight

274.36

Target Alternative Name

Cyclandelate

Product Name Synonym

3,3,5-trimethylcyclohexyl 2-oxo-2-phenylacetate

Chemical Information

3,3,5-Trimethylcyclohexyl 2-oxo-2-phenylacetate

CAS Number	16623-22-6
PubChem CID	54488234
IUPAC Name	(3,3,5-trimethylcyclohexyl) 2-oxo-2-phenylacetate
Molecular Formula	C17H22O3
Molecular Weight	274.35
XLogP	4.7
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	366

SMILES

CC1CC(CC(C1)(C)C)OC(=O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H22O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3

InChIKey

XTWPDGJQEPUEIH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16623-22-6

CID: 54488234

Formula: C17H22O3

MW: 274.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.35
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	274.15689456
Monoisotopic Mass	274.15689456
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	366
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-C400005-01	Cyclandelate Impurity 5
RM-C400003-01	Cyclandelate Impurity 3
RM-C400004-01	Cyclandelate Impurity 4
RM-C400001-01	Cyclandelate Impurity 1
RM-G271002-01	Gc376 Impurity 2; Nirmatrelvir Impurity
RM-V192041-01	Valsartan Impurity 41; Sacubitril Impurity 2
RM-V192107-01	Valsartan Impurity 107; Amlodipine Impurity 2
RM-S060226-01	Sofosbuvir Impurity 2; Sofosbuvir Impurity V
RM-K200339-01	Ketoconazole Impurity 39; Itraconazole Impurity 2
RM-I231002-01	Ivacaftor Impurity 2

Catalog	Name
C09996-50mg	Cyclandelate
HY-U00147	Nicotinoyl cyclandelate
A16471-100	Cyclandelate 100mg
C987625	Cyclandelate (>85%)
HY-B1170R-01	Cyclandelate (Standard)
A16471-500	Cyclandelate 500mg
A16471-10mM-D	Cyclandelate 10mM * 1mL in DMSO
AR-C02408-01	Chlorguanide Impurity A (Proguanil Impurity A)