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Iso Imperatorin

CAT: 0572-TRC-I820150-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I820150-1GSize:1 g
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CAS Number
482-45-1
Synonyms
4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Hazard Statement
May cause an allergic skin reaction
Purity
>95% (HPLC)
Smiles
CC(=CCOc1c2C=CC(=O)Oc2cc3occc13)C
Molecular Formula
C16 H14 O4
Molecular Weight
270.28
InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
Additionnal Information
IUPAC name: 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Isoimperatorin

Isoimperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.

CAS Number482-45-1
PubChem CID68081
IUPAC Name4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Molecular FormulaC16H14O4
Molecular Weight270.28
XLogP3.8
Topological Polar Surface Area48.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity436
SMILES
CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
InChIKey
IGWDEVSBEKYORK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoimperatorin
CAS: 482-45-1
CID: 68081
Formula: C16H14O4
MW: 270.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.28
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass270.08920892
Monoisotopic Mass270.08920892
Topological Polar Surface Area48.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity436
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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