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Cannabichromenic Acid

CAT: 0926-BC175206-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BC175206-01Size:10 mg
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CAS Number
185505-15-1
Synonyms
CBCA
Smiles
CCCCCC1=CC2=C (C=CC (O2) (C) CCC=C (C) C) C (=C1C (=O) O) O
Molecular Formula
C22H30O4
Molecular Weight
358.47 g/mol
Controlled
No

Chemical Information

Cannabichromenic acid, (+)-

Cannabichromenic acid is a chromenol that is 2H-chromene substituted by methyl, 2-methylpent-2-en-5-yl, hydroxy, carboxy and pentyl groups at positions 2,2,5,6 and 7, respectively. It has a role as an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, a chromenol, a phytocannabinoid and an olefinic compound. It is a conjugate acid of a cannabichromenate.

CAS Number185505-15-1
PubChem CID3084339
IUPAC Name5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylic acid
Molecular FormulaC22H30O4
Molecular Weight358.5
XLogP6.9
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity534
SMILES
CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O
InChI
InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)
InChIKey
HRHJHXJQMNWQTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cannabichromenic acid, (+)-
CAS: 185505-15-1
CID: 3084339
Formula: C22H30O4
MW: 358.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.5
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass358.21440943
Monoisotopic Mass358.21440943
Topological Polar Surface Area66.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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