Isomerulidial

Base Information

Chemical Name:Isomerulidial
CAS No.:121843-89-8
Molecular Formula:C₁₅H₂₀O₃
Molecular Weight:248.322
Hs Code.:
UNII:69HA64EN5M
DSSTox Substance ID:DTXSID00923982
Nikkaji Number:J261.824I
Wikidata:Q82898077
Mol file:121843-89-8.mol

Synonyms:Isomerulidial;121843-89-8;69HA64EN5M;(1aS,5aR,6S,6aS)-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-1a,2-dicarbaldehyde;CCRIS 2852;UNII-69HA64EN5M;Cycloprop(f)indene-1a,2(1H)-dicarboxaldehyde, 3,4,5,5a,6,6a-hexahydro-6-hydroxy-4,4,6a-trimethyl-, (1aS-(1aalpha,5aalpha,6alpha,6aalpha))-;DTXSID00923982;(1AS,5AR,6S,6AS)-3,4,5,5A,6,6A-HEXAHYDRO-6-HYDROXY-4,4,6A-TRIMETHYLCYCLOPROP(F)INDENE-1A,2(1H)-DICARBOXALDEHYDE;6-Hydroxy-4,4,6a-trimethyl-3,4,5,5a,6,6a-hexahydrocyclopropa[f]indene-1a,2(1H)-dicarbaldehyde;CYCLOPROP(F)INDENE-1A,2(1H)-DICARBOXALDEHYDE, 3,4,5,5A,6,6A-HEXAHYDRO-6-HYDROXY-4,4,6A-TRIMETHYL-, (1AS,5AR,6S,6AS)-;CYCLOPROP(F)INDENE-1A,2(1H)-DICARBOXALDEHYDE, 3,4,5,5A,6,6A-HEXAHYDRO-6-HYDROXY-4,4,6A-TRIMETHYL-, (1AS-(1A.ALPHA.,5A.ALPHA.,6.ALPHA.,6A.ALPHA.))-

Suppliers and Price of Isomerulidial

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

American Custom Chemicals Corporation
ISOMERULIDIAL 95.00%
5MG
$ 500.42

Total 1 raw suppliers

Chemical Property of Isomerulidial

Chemical Property:

Vapor Pressure:2.62E-07mmHg at 25°C
Boiling Point:379.2°Cat760mmHg
Flash Point:197.3°C
PSA：54.37000
Density:1.19g/cm³
LogP:1.88790
XLogP3:0.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:248.14124450
Heavy Atom Count:18
Complexity:476

Purity/Quality:: ISOMERULIDIAL 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1(CC2C(C3(CC3(C(=C2C1)C=O)C=O)C)O)C
Isomeric SMILES:C[C@]12C[C@]1(C(=C3CC(C[C@H]3[C@@H]2O)(C)C)C=O)C=O

Technology Process of Isomerulidial

There total 4 articles about Isomerulidial 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: 81.0%

: 166241-30-1
(1aS,5aR,6S,6aS)-6-(tert-Butyl-dimethyl-silanyloxy)-4,4,6a-trimethyl-3,4,5,5a,6,6a-hexahydro-1H-cyclopropa[f]indene-1a,2-dicarbaldehyde

: 121843-89-8
Isomerulidial

Guidance literature:: With hydrogen fluoride; In acetonitrile; for 4h; Ambient temperature;
DOI:10.3891/acta.chem.scand.49-0530

Reference yield: 39.0%

: 68053-32-7
Merulidial

: 141223-44-1,141315-84-6
<8S-(5β,8β,8aβ)>-1,2,3,5,6,7,8,8a-octahydro-8-hydroxy-2,2-dimethyl-7-methylene-4,5-azulenedicarboxaldehyde-hemiacetal

: 121843-89-8
Isomerulidial

Guidance literature:: triethylamine; In toluene; at 170 ℃; for 1.5h; Yields of byproduct given;
DOI:10.1021/jo00040a020

Reference yield:

: 68053-32-7
Merulidial

: 121843-89-8
Isomerulidial

Guidance literature:: Multi-step reaction with 3 steps

1: 1.) 2,6-lutidine, dimethylaminopyridine, 2.) silica gel, 10percent aq. oxalic acid / 1.) CH₂Cl₂, 0 deg C, 30 min, 2.) CH₂Cl₂, 20 min

2: 54 percent / 1,3,5-trimethyl-benzene / 1 h / 180 °C

3: 81 percent / 40percent aq. HF / acetonitrile / 4 h / Ambient temperature

With 2,6-dimethylpyridine; dmap; hydrogen fluoride; oxalic acid; silica gel; In acetonitrile; 1,3,5-trimethyl-benzene;
DOI:10.3891/acta.chem.scand.49-0530