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Nothoapiole

CAT: 0931-T202876-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T202876-02Size:50 mg
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CAS Number
22934-74-3
Bioactivity
NOTHOAPIOLE is a chemical compound found in the essential oil and oleoresin of Carum nigrum seeds, and it exhibits antibacterial and antifungal properties.
Smiles
O(C=1C(OC)=C(C(OC)=C2OCOC12)CC=C)C
Molecular Formula
C13H16O5
Molecular Weight
252.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nothoapiole

antibacterial from Carum montanum; structure in first source

CAS Number22934-74-3
PubChem CID185518
IUPAC Name4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole
Molecular FormulaC13H16O5
Molecular Weight252.26
XLogP2.7
Topological Polar Surface Area46.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity283
SMILES
COC1=C(C(=C(C2=C1OCO2)OC)OC)CC=C
InChI
InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3
InChIKey
IWGPXDGGZYMDJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nothoapiole
CAS: 22934-74-3
CID: 185518
Formula: C13H16O5
MW: 252.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.26
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass252.09977361
Monoisotopic Mass252.09977361
Topological Polar Surface Area46.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity283
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

Alternative Products

CatalogName
GTR19241653-01Nothoapiole

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