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Gnaphaliin

CAT: 0013-GTR19228718-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228718-02Size:2 mg
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Description
Gnaphaliin
CAS Number
33803-42-8
Smiles
COc1c (O) cc (O) c2c1oc (-c1ccccc1) c (OC) c2=O
Molecular Formula
C17H14O6
Molecular Weight
314.293
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gnaphaliin

Gnaphaliin is an ether and a member of flavonoids.

CAS Number33803-42-8
PubChem CID9972910
IUPAC Name5,7-dihydroxy-3,8-dimethoxy-2-phenylchromen-4-one
Molecular FormulaC17H14O6
Molecular Weight314.29
XLogP3.2
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity481
SMILES
COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O
InChI
InChI=1S/C17H14O6/c1-21-15-11(19)8-10(18)12-13(20)17(22-2)14(23-16(12)15)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3
InChIKey
OWQLBLNRUZULFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gnaphaliin
CAS: 33803-42-8
CID: 9972910
Formula: C17H14O6
MW: 314.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.29
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass314.07903816
Monoisotopic Mass314.07903816
Topological Polar Surface Area85.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity481
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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