Cyclandelate Impurity 5

CAT: 1299-RM-C400005-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C400005-01Size:10 mg

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CAS Number

79356-86-8

Synonyms

(1S,5S) -3,3,5-trimethylcyclohexyl (S) -2-hydroxy-2-phenylacetate

Molecular Formula

C17H24O3

Molecular Weight

276.38

Target Alternative Name

Cyclandelate

Product Name Synonym

(1S,5S) -3,3,5-trimethylcyclohexyl (S) -2-hydroxy-2-phenylacetate

Chemical Information

Cyclandelate Impurity 5

CAS Number	79356-86-8
PubChem CID	40768294
IUPAC Name	[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
Molecular Formula	C17H24O3
Molecular Weight	276.4
XLogP	4.2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	331

SMILES

C[C@@H]1C[C@@H](CC(C1)(C)C)OC(=O)[C@H](C2=CC=CC=C2)O

InChI

InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3/t12-,14+,15+/m1/s1

InChIKey

WZHCOOQXZCIUNC-SNPRPXQTSA-N

Chemical Structure

2D Structure

CAS: 79356-86-8

CID: 40768294

Formula: C17H24O3

MW: 276.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	276.17254462
Monoisotopic Mass	276.17254462
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-C400003-01	Cyclandelate Impurity 3
RM-C400004-01	Cyclandelate Impurity 4
RM-C400002-01	Cyclandelate Impurity 2
RM-C400001-01	Cyclandelate Impurity 1
RM-G271005-01	Gc376 Impurity 5; Nirmatrelvir Impurity
RM-A463005-01	Andrographolide Impurity 5
RM-D201927-01	5β-Dutasteride Impurity
RM-M150905-01	Morinidazole Impurity 5
RM-L052505-01	Levodropropizine Impurity 5
RM-F123705-01	Florfenicol Impurity 5

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