Pogostone

CAT: 0127-BUP00102-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00102-03Size:25 mg

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CAS Number

23800-56-8

Synonyms

DHELWANGIN

Purity

=98%

Smiles

CC(C)CCC(=O)c1c(O)cc(C)oc1=O

Chemical Information

Pogostone

Dhelwangin is an aromatic ketone.

CAS Number	23800-56-8
PubChem CID	54695756
IUPAC Name	4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
Molecular Formula	C12H16O4
Molecular Weight	224.25
XLogP	2.6
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	374

SMILES

CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

InChI

InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

InChIKey

AJFJTORMMHWKFW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 23800-56-8

CID: 54695756

Formula: C12H16O4

MW: 224.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.25
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	224.10485899
Monoisotopic Mass	224.10485899
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	374
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