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Apocynol A

CAT: 0013-GTR19183742-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183742-01Size:1 mg
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Description
Apocynol A is a natural compound isolated from Hydrangea macrophylla. It serves as a research tool for investigating its biological activities, with studies exploring its potential effects in both in vitro assays and in vivo models relevant to inflammation and metabolic research.
CAS Number
358721-33-2
Smiles
C (O) C=1[C@H] (/C=C/[C@@H] (C) O) C (C) (C) CC (=O) C1
Molecular Formula
C13H20O3
Molecular Weight
224.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Apocynol A
CAS Number358721-33-2
PubChem CID11053300
IUPAC Name(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
Molecular FormulaC13H20O3
Molecular Weight224.30
XLogP0.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity326
SMILES
C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO)O
InChI
InChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1
InChIKey
NSPUEQDFCJBNBF-DMKSKQPMSA-N
Chemical Structure
2D Structure
2D structure of Apocynol A
CAS: 358721-33-2
CID: 11053300
Formula: C13H20O3
MW: 224.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.30
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass224.14124450
Monoisotopic Mass224.14124450
Topological Polar Surface Area57.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity326
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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