Xanthyletin

CAT: 0926-XX163807-03Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XX163807-03Size:5 mg

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CAS Number

553-19-5

Smiles

CC1 (C=CC2=C (O1) C=C3C (=C2) C=CC (=O) O3) C

Molecular Formula

C14H12O3

Molecular Weight

228.24 g/mol

Controlled

Chemical Information

Xanthyletin

Xanthyletin is a member of coumarins.

CAS Number	553-19-5
PubChem CID	65188
IUPAC Name	2,2-dimethylpyrano[3,2-g]chromen-8-one
Molecular Formula	C14H12O3
Molecular Weight	228.24
XLogP	2.8
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	394

SMILES

CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C

InChI

InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

InChIKey

QOTBQNVNUBKJMS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 553-19-5

CID: 65188

Formula: C14H12O3

MW: 228.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.24
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	228.078644241
Monoisotopic Mass	228.078644241
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	394
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
XX163678-01	Xanthoxyletin

Catalog	Name
HY-N4116-01	Xanthyletin
379153	3',4'-dihydro-3'-hydroxy-Xanthyletin
M21523-01	3'4'-dihydro-3'-hydroxy-Xanthyletin