(Rac) -Norcantharidin

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CAS Number

5442-12-6

Synonyms

4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

Purity

98%

Smiles

C1CC2C3C(C1O2)C(=O)OC3=O

Chemical Information

4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-

NORCANTHARIDIN is a furofuran.

CAS Number	5442-12-6
PubChem CID	93004
IUPAC Name	4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
Molecular Formula	C8H8O4
Molecular Weight	168.15
XLogP	-0.1
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	246

SMILES

C1CC2C3C(C1O2)C(=O)OC3=O

InChI

InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2

InChIKey

JAABVEXCGCXWRR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5442-12-6

CID: 93004

Formula: C8H8O4

MW: 168.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.15
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	168.04225873
Monoisotopic Mass	168.04225873
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	246
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-N0585-01	(Rac) -Norcantharidin
HY-N0585R	(Rac) -Norcantharidin (Standard)
T5656-01	(±) -Norcantharidin
GTR19172113-01	Norcantharidin