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Licopyranocoumarin

CAT: 0013-GTR19181154Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19181154Size:5 mg
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Description
Licopyranocoumarin
CAS Number
117038-80-9
Field of Research
Immunology & Inflammation, Metabolism Research, Signal Transduction
Smiles
O (C) C=1C2=C (C=C3C1CCC (CO) (C) O3) OC (=O) C (=C2) C4=C (O) C=C (O) C=C4
Molecular Formula
C21H20O7
Molecular Weight
384.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Licopyranocoumarin

Licopyranocoumarin is an organic hydroxy compound and an isoflavonoid.

CAS Number117038-80-9
PubChem CID122851
IUPAC Name7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Molecular FormulaC21H20O7
Molecular Weight384.4
XLogP2.7
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity634
SMILES
CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO
InChI
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
InChIKey
MOBCUWLJOZHPQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Licopyranocoumarin
CAS: 117038-80-9
CID: 122851
Formula: C21H20O7
MW: 384.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.4
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass384.12090297
Monoisotopic Mass384.12090297
Topological Polar Surface Area105 Ų
Heavy Atom Count28
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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