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Bornyl ferulate

CAT: 0013-GTR19230490-03Size: 3 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230490-03Size:3 mg
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Description
Bornyl ferulate (CAS 90411-21-5) is a research chemical used in life science studies. It has been investigated in vitro for its antioxidant and anti-inflammatory properties, relevant to pharmacological and biochemical research applications.
CAS Number
90411-21-5
Smiles
COc1cc (\C=C\C (=O) OC2CC3CCC2 (C) C3 (C) C) ccc1O
Molecular Formula
C20H26O4
Molecular Weight
330.424
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bornyl ferulate

(-)-bornyl ferulate is a hydroxycinnamic acid.

CAS Number90411-21-5
PubChem CID5315483
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC20H26O4
Molecular Weight330.4
XLogP4.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity512
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C)C
InChI
InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+
InChIKey
PKAIECBWQZFYRP-SOFGYWHQSA-N
Chemical Structure
2D Structure
2D structure of Bornyl ferulate
CAS: 90411-21-5
CID: 5315483
Formula: C20H26O4
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass330.18310931
Monoisotopic Mass330.18310931
Topological Polar Surface Area55.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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