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4",5"-dehydroisopsoralidin

CAT: 0013-GTR19179416-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179416-01Size:1 mg
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Description
4',5'-Dehydroisopsoralidin is a natural coumarin derivative used as a reference standard in phytochemical research. It serves as a key compound for in vitro studies investigating the bioactive constituents of traditional medicinal plants.
CAS Number
65639-51-2
Purity
98.52% (May vary between batches)
Smiles
O=C1OC2=CC=3OC (C=CC3C=C2C=4OC=5C=C (O) C=CC5C14) (C) C
Molecular Formula
C20H14O5
Molecular Weight
334.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4'',5''-Dehydroisopsoralidin
CAS Number65639-51-2
PubChem CID155289784
IUPAC Name6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one
Molecular FormulaC20H14O5
Molecular Weight334.3
XLogP4
Topological Polar Surface Area68.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity599
SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-9,21H,1-2H3
InChIKey
CTYFEXJZZVARFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'',5''-Dehydroisopsoralidin
CAS: 65639-51-2
CID: 155289784
Formula: C20H14O5
MW: 334.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.3
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass334.08412354
Monoisotopic Mass334.08412354
Topological Polar Surface Area68.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity599
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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