Justicidin E

CAT: 0926-CBA79297-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-CBA79297-01Size:1 mg

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CAS Number

27792-97-8

Smiles

C1C2=C (C=C3C=C4C (=CC3=C2C5=CC6=C (C=C5) OCO6) OCO4) C (=O) O1

Molecular Formula

C20H12O6

Molecular Weight

348.3 g/mol

Controlled

Chemical Information

Justicidin E

justicidin E has been reported in Hypoestes purpurea, Justicia hyssopifolia, and other organisms with data available.

CAS Number	27792-97-8
PubChem CID	363128
IUPAC Name	5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Molecular Formula	C20H12O6
Molecular Weight	348.3
XLogP	3.8
Topological Polar Surface Area	63.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	26
Formal Charge	0
Complexity	581

SMILES

C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1

InChI

InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2

InChIKey

VSMWRDYVLPCABE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27792-97-8

CID: 363128

Formula: C20H12O6

MW: 348.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	348.3
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	348.06338810
Monoisotopic Mass	348.06338810
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	581
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
VFA97108-01	Justicidin G
FD21756-01	E, E-Dienestrol
FB64958-01	(E, E) -Bisdemethoxycurcumin
KAA48570-01	(E, E) Methyl farnesoate
FP27067-01	(E, E) -Piperic acid
AAA46211-01	(E, E) Farnesoic acid
QNA70135-01	(E, E) -Farnesyl thioacetate
PF16962-01	F-L-E-E-V
PP43404-01	F-L-E-E-V
BB300038	(E, E) -Bisdemethoxycurcumin - Bio-X TM