Onitin

CAT: 0926-DCA82302-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-DCA82302-02Size:5 mg

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CAS Number

53823-02-2

MDL Number

MFCD09837966

Smiles

CC1=C (C (=C (C2=C1C (=O) C (C2) (C) C) O) C) CCO

Molecular Formula

C15H20O3

Molecular Weight

248.32 g/mol

Controlled

Chemical Information

Onitin

Onitin is a member of indanones.

CAS Number	53823-02-2
PubChem CID	3085044
IUPAC Name	4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Molecular Formula	C15H20O3
Molecular Weight	248.32
XLogP	2.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	337

SMILES

CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO

InChI

InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3

InChIKey

IWRJCMQFEMXOML-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53823-02-2

CID: 3085044

Formula: C15H20O3

MW: 248.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.32
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	248.14124450
Monoisotopic Mass	248.14124450
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
DCA82303-01	Onitisin
MO44399-01	Onitisin 2'-O-glucoside

Catalog	Name
TN4711	Onitin
GTR19261512	Onitin 2'-O-glucoside