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1'-Acetoxychavicol acetate

CAT: 0926-CCA94622-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CCA94622-01Size:50 mg
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CAS Number
52946-22-2
Smiles
CC (=O) OC1=CC=C (C=C1) C (C=C) OC (=O) C
Molecular Formula
C13H14O4
Molecular Weight
234.25 g/mol
Controlled
No

Chemical Information

1'-Acetoxychavicol Acetate

1'-acetoxychavicol acetate is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as an antineoplastic agent, a NF-kappaB inhibitor and a plant metabolite. It is a phenylpropanoid and an acetate ester. It is functionally related to a chavicol.

CAS Number52946-22-2
PubChem CID119104
IUPAC Name[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Molecular FormulaC13H14O4
Molecular Weight234.25
XLogP2.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity290
SMILES
CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
InChI
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKey
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of 1'-Acetoxychavicol Acetate
CAS: 52946-22-2
CID: 119104
Formula: C13H14O4
MW: 234.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.25
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass234.08920892
Monoisotopic Mass234.08920892
Topological Polar Surface Area52.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity290
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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