CAS No.469-83-0,Cafestol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	469-83-0
Name:	Cafestol
Article Data:	4

Formula:	C₂₀H₂₈O₃
Molecular Weight:	316.441
Synonyms:	(3bS,5aS,7R,8R,10aR,10bS)-7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol;
Density:	1.23 g/cm³
Melting Point:	160-162oC (with decomposition) (ethyl ether pentane )
Boiling Point:	468.6 °C at 760 mmHg
Flash Point:	237.2 °C
PSA:	53.60000
LogP:	3.63930

Synthetic route

kahweol: kahweol

: 469-83-0
cafestol

Conditions

Conditions	Yield
With ethanol; sodium
With ethanol; nickel Hydrogenation;

: 469-83-0
cafestol

: 586-75-4
4-chlorobenzoyl chloride

: C27H31BrO4

Conditions

Conditions	Yield
With dmap In pyridine; dichloromethane at 20℃; for 4h;

: 469-83-0
cafestol

: 108-24-7
acetic anhydride

: 81760-48-7
cafestol acetate

Conditions

Conditions	Yield
With pyridine
With sodium acetate

: 469-83-0
cafestol

: (3bS)-10b-methyl-(3br,10ac,10bt)-Δ2,3a(12a)-dodecahydro-5at,8t-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7-carbaldehyde

Conditions

Conditions	Yield
With zinc at 190℃; under 0.01 Torr;
Multi-step reaction with 2 steps 1: sodium acetate 2: zinc-powder / 190 °C / 0.01 Torr View Scheme
With toluene; zinc

: 469-83-0
cafestol

: 108665-09-4, 121960-32-5
(3aR)-7t-Hydroxymethyl-10b-methyl-(3ar,3bt,10at,10bc,12ac)-hexadecahydro-5ac,8c-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7c-ol

Conditions

Conditions	Yield
With palladium on activated charcoal; ethanol Hydrogenation;

: 469-83-0
cafestol

: (4bS)-8c-acetoxymethyl-8t-hydroxy-11b-methyl-(4ar,11ac,11bt)-Δ4-tetradecahydro-3ξ,13aξ-epoxido-6at,9t-methano-cyclohepta[a]phenanthrene-1ξ,2ξ-dicarboxylic acid-anhydride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: pyridine 2: benzene View Scheme

: 469-83-0
cafestol

: (3aS)-10B-methyl-(3ar,3bc,10ac,10bt,12ac)-tetradecahydro-5at,8t-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: pyridine 2: platinum; acetic acid / anschliessend Hydrolyse und Behandlung des Reaktionsprodukts mit Perjodsaeure in wss. Methanol View Scheme
Multi-step reaction with 2 steps 1: pyridine 2: platinum; acetic acid / Hydrogenation.anschliessend Hydrolyse und Behandlung des Reaktionsprodukts mit Perjodsaeure in wss. Methanol View Scheme

: 469-83-0
cafestol

: (3aS)-10b-methyl-(3ar,3bc,10ac,10bt,12ac)-tetradecahydro-5at,8t-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7-one semicarbazone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: pyridine 2: platinum; acetic acid / anschliessend Hydrolyse und Behandlung des Reaktionsprodukts mit Perjodsaeure in wss. Methanol View Scheme
Multi-step reaction with 3 steps 1: pyridine 2: platinum; acetic acid / Hydrogenation.anschliessend Hydrolyse und Behandlung des Reaktionsprodukts mit Perjodsaeure in wss. Methanol View Scheme

: 469-83-0
cafestol

: 108664-98-8
(3bS)-10b-methyl-(3br,10ac,10bt)-Δ2,3a(12a)-decahydro-5at,8t-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7-one

Conditions

Conditions	Yield
With lead(IV) acetate; benzene

: 469-83-0
cafestol

: (3bS)-10b-methyl-(3br,10ac,10bt)-Δ2,3a(12a)-decahydro-5at,8t-methano-cyclohepta[5,6]naphtho[2,1-b]furan-7-one semicarbazone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: lead (IV)-acetate; benzene View Scheme

Downstream Products

6894-43-5

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Specification

The Cafestol, with the CAS registry number 469-83-0, is also known as (3bS,5aS,7R,8R,10aR,10bS)-7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol. It belongs to the product category of Di-Terpenoids. This chemical's molecular formula is C₂₀H₂₈O₃ and molecular weight is 316.4345. Its IUPAC name is (3bS,5aS,7R,8R,10aR,10bS)-3b,4,5,6,7,8,9,10,10a,10b,11,12-Dodecahydro-7-hydroxy-10b-methyl-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol. What's more, it should be stored in condition of cold, dry and inclosed. In addition, it also should avoid oxide.

Physical properties about Cafestol are: (1)ACD/LogP: 4.03; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 681.58; (6)ACD/BCF (pH 7.4): 681.58; (7)ACD/KOC (pH 5.5): 3713.93; (8)ACD/KOC (pH 7.4): 3713.93; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.6 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 88.17 cm³; (15)Molar Volume: 256.4 cm³; (16)Polarizability: 34.95×10^-24cm³; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 237.2 °C; (20)Enthalpy of Vaporization: 76.99 kJ/mol; (21)Boiling Point: 468.6 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-09 mmHg at 25 °C; (23)Melting Point: 158–162 °C (316–324 °F).

You can still convert the following datas into molecular structure:
(1) SMILES: OC[C@@]5(O)C[C@@]43[C@H]([C@]2([C@@H](c1ccoc1CC2)CC3)C)CC[C@@H]5C4
(2) InChI: InChI=1/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
(3) InChIKey: DNJVYWXIDISQRD-HWUKTEKMBM