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Justicidin E

CAT: 0926-CBA79297-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA79297-02Size:5 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
No

Chemical Information

Justicidin E

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

CAS Number27792-97-8
PubChem CID363128
IUPAC Name5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Molecular FormulaC20H12O6
Molecular Weight348.3
XLogP3.8
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity581
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
2D structure of Justicidin E
CAS: 27792-97-8
CID: 363128
Formula: C20H12O6
MW: 348.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.3
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass348.06338810
Monoisotopic Mass348.06338810
Topological Polar Surface Area63.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity581
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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Alternative Products

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HY-117078-01Justicidin A
HY-N11056Justicidin C
M32673-01Justicidin B
MBS5775286Justicidin D
TRC-J100270-25MGJusticidin E
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M32676-01Justicidin C (Neojusticin B)

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