3-Desoxyneopetasol

Base Information

Chemical Name:3-Desoxyneopetasol
CAS No.:13902-42-6
Molecular Formula:C15H22O
Molecular Weight:218.33458
Hs Code.:
UNII:QF7JE3M69D
Nikkaji Number:J38.689H
Wikidata:Q104402779
Mol file:13902-42-6.mol

Synonyms:Neopetasane;Neopetasan;Alloeremophilone;3-Desoxyneopetasol;QF7JE3M69D;Eremophila-9,11-dien-8-one;13902-42-6;(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;Eremophyla-9,11-dien-8-one;2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethenyl)-, (3R,4aR,5S)-;(3R)-4,4a,5,6,7,8-Hexahydro-4abeta,5beta-dimethyl-3beta-(1-methylethenyl)naphthalen-2(3H)-one;2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethenyl)-, (3R-(3alpha,4aalpha,5alpha))-;UNII-QF7JE3M69D;SCHEMBL7711305;DIZRSLUNVNGBPA-NJZAAPMLSA-N;2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3R-(3.ALPHA.,4A.ALPHA.,5.ALPHA.))-

Suppliers and Price of 3-Desoxyneopetasol

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 3 raw suppliers

Chemical Property of 3-Desoxyneopetasol

Chemical Property:

PSA：17.07000
LogP:3.90420
XLogP3:4.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:218.167065321
Heavy Atom Count:16
Complexity:364

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1CCCC2=CC(=O)C(CC12C)C(=C)C
Isomeric SMILES:C[C@H]1CCCC2=CC(=O)[C@H](C[C@]12C)C(=C)C

Technology Process of 3-Desoxyneopetasol

There total 3 articles about 3-Desoxyneopetasol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 69369-82-0,121843-04-7,121843-05-8,139697-79-3
4,4a,5,6,7,8-hexahydro-3-(1-hydroxy-1-methylethyl)-4a,5-dimethylnaphthalen-2(3H)-one

: 93861-15-5
4a,5-dimethyl-3-(1-methylethylidene)-4,4a,5,6,7,8,8a-hexahydro-2(3H)-naphthalenone

: 13902-42-6,72580-12-2,123237-96-7,151282-84-7
(3R,4aS,5R)-3-Isopropenyl-4a,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

Guidance literature:: With thionyl chloride; In pyridine; at 0 ℃; for 0.583333h; Yield given. Yields of byproduct given;

Reference yield:

: 43209-93-4
(rel-4aS,5R)-4a,5-dimethyl-4,4a5,6,7,8-hexahydronaphthalen-2(3H)-one

: 13902-42-6,72580-12-2,123237-96-7,151282-84-7
(3R,4aS,5R)-3-Isopropenyl-4a,5-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) lithium di-isopropylamide, ZnCl₂ / 1.) THF, hexane, -50 deg C -> -36 deg C, 30 min; -36 deg C, 5 min, 2.) -36 deg C, 5 min; 0 deg C, 2 h

2: thionyl chloride / pyridine / 0.58 h / 0 °C

With thionyl chloride; zinc(II) chloride; lithium diisopropyl amide; In pyridine;