Anthriscusin

CAT: 0926-SCA00816-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-SCA00816-02Size:25 mg

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CAS Number

67008-16-6

Smiles

CC1=NC (=NC=C1) NC2=CC=CC=C2

Molecular Formula

C21H24O7

Molecular Weight

388.40 g/mol

Controlled

Chemical Information

Anthriscusin

CAS Number	67008-16-6
PubChem CID	6443833
IUPAC Name	[(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
Molecular Formula	C21H24O7
Molecular Weight	388.4
XLogP	3.8
Topological Polar Surface Area	80.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	28
Formal Charge	0
Complexity	635

SMILES

C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC2=C(C(=C1)OC)OCO2

InChI

InChI=1S/C21H24O7/c1-5-14(3)20(22)26-12-16(6-2)21(23)25-9-7-8-15-10-17(24-4)19-18(11-15)27-13-28-19/h5-8,10-11H,9,12-13H2,1-4H3/b8-7+,14-5-,16-6-

InChIKey

FHPUFLKSIYHWOR-SBRHMQLSSA-N

Chemical Structure

2D Structure

CAS: 67008-16-6

CID: 6443833

Formula: C21H24O7

MW: 388.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.4
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	388.15220310
Monoisotopic Mass	388.15220310
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	635
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19229227-01	Anthriscusin