CAFESTOL

CAT: 0127-BUP06803-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06803-04Size:25 mg

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CAS Number

469-83-0

Purity

=95%

Smiles

[H][C@@]12C[C@]3(C[C@]1(O)CO)CC[C@]1([H])c4ccoc4CC[C@@]1(C)[C@]3([H])CC2

Chemical Information

Cafestol

Cafestol is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as an antioxidant, a hypoglycemic agent, an antineoplastic agent, an angiogenesis inhibitor, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a primary alcohol, a diterpenoid, a member of furans, a tertiary alcohol and an organic heteropentacyclic compound.

CAS Number	469-83-0
PubChem CID	108052
IUPAC Name	(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
Molecular Formula	C20H28O3
Molecular Weight	316.4
XLogP	3.3
Topological Polar Surface Area	53.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	23
Formal Charge	0
Complexity	507

SMILES

C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3

InChI

InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

InChIKey

DNJVYWXIDISQRD-HWUKTEKMSA-N

Chemical Structure

2D Structure

CAS: 469-83-0

CID: 108052

Formula: C20H28O3

MW: 316.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	316.20384475
Monoisotopic Mass	316.20384475
Topological Polar Surface Area	53.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
AAA46983-01	Cafestol
TRC-C079900-5MG	Cafestol (>85%)
GTR19248791-01	Cafestol palmitate
GTR19344892-01	Cafestol Eicosanate
GTR19344890-01	Cafestol Linoleate
443758-01	Cafestol acetate

CAFESTOL

Chemical Information

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