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Graveolone

CAT: 0013-GTR19233835-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233835-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Graveolone is a linear pyranocoumarin compound naturally present in herbs like dill and parsley. Research applications include its study in vitro for potential antioxidant and enzyme-inhibitory activities relevant to pharmacological and biochemical research fields.
CAS Number
16499-05-1
Smiles
O=C1OC=2C=C3OC (C) (C) CC (=O) C3=CC2C=C1
Molecular Formula
C14H12O4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7,8-Dihydro-8,8-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-2,6-dione

Graveolone is a member of coumarins.

CAS Number16499-05-1
PubChem CID177751
IUPAC Name2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Molecular FormulaC14H12O4
Molecular Weight244.24
XLogP2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity424
SMILES
CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
InChI
InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3
InChIKey
WEDGVCZUPFZNDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7,8-Dihydro-8,8-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-2,6-dione
CAS: 16499-05-1
CID: 177751
Formula: C14H12O4
MW: 244.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.24
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass244.07355886
Monoisotopic Mass244.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity424
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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