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Candidone

CAT: 0013-GTR19229407-03Size: 3 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229407-03Size:3 mg
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Description
Candidone (CAS 77727-18-5) is a small molecule research compound used in life sciences. It serves as a useful tool in biochemical research for both in vitro and in vivo experimental studies.
CAS Number
77727-18-5
Smiles
COc1cc (OC) c2C (=O) C[C@H] (Oc2c1CC=C (C) C) c1ccccc1
Molecular Formula
C22H24O4
Molecular Weight
352.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(-)-Candidone

Candidone is a member of flavanones.

CAS Number77727-18-5
PubChem CID157102
IUPAC Name(2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Molecular FormulaC22H24O4
Molecular Weight352.4
XLogP4.8
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity504
SMILES
CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C
InChI
InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
InChIKey
JYESOAFLKFHYHP-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of (-)-Candidone
CAS: 77727-18-5
CID: 157102
Formula: C22H24O4
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass352.16745924
Monoisotopic Mass352.16745924
Topological Polar Surface Area44.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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