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(E) -Tonghaosu

CAT: 1410-M32596Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M32596Size:1 Each
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Description
The herbs of Glebionis coronaria.
CAS Number
50257-98-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
200.2
Molecular Formula
C13H12O2
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Tonghaosu

(E)-tonghaosu has been reported in Chrysanthemum indicum with data available.

CAS Number50257-98-2
PubChem CID5352496
IUPAC Name(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Molecular FormulaC13H12O2
Molecular Weight200.23
XLogP2.5
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity444
SMILES
CC#CC#C/C=C/1\C=CC2(O1)CCCO2
InChI
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+
InChIKey
WTRXKCNFPMTAJV-KPKJPENVSA-N
Chemical Structure
2D Structure
2D structure of Tonghaosu
CAS: 50257-98-2
CID: 5352496
Formula: C13H12O2
MW: 200.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.23
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass200.083729621
Monoisotopic Mass200.083729621
Topological Polar Surface Area18.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity444
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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