1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Base Information

• Chemical Name: 1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
• CAS No.: 8050-09-7
• Molecular Formula: Unspecified
• Molecular Weight: 302.45100
• Hs Code.: 38061010
• European Community (EC) Number: 232-475-7,277-299-1,233-584-2,232-484-6
• ICSC Number: 0358
• NSC Number: 224316,224312,226139
• DSSTox Substance ID: DTXSID20275874
• Nikkaji Number: J3.129.758C
• Wikidata: Q82006107

Synonyms:1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;17817-95-7;Abieta-7,13-dien-18-oic acid;Resin acid;8050-09-7;Abieta-7,13-dien-18-oic acid #;Abietic acid Tech. Grade;10248-55-2;NCIOpen2_007684;Oprea1_474955;MLS006011475;SCHEMBL2754762;DTXSID20275874;[1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-;MFCD00001162;NSC224312;NSC224316;NSC226139;AKOS002945294;NSC-224312;NSC-224316;NSC-226139;8052-10-6;SMR002175750;FT-0621708;FT-0701292;1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid;1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid;7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid;73138-82-6

Chemical Property of 1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Chemical Property:

• Appearance/Colour: light yellow
• Vapor Pressure: 5.96E-09mmHg at 25°C
• Melting Point: 70-72°C
• Refractive Index: 1.541
• Boiling Point: 250oC
• Flash Point: 208.1oC
• PSA: 37.30000
• Density: 1.07 g/cm₃
• LogP: 5.20620
• Storage Temp.: Room Temperature
• Solubility.: chloroform: 0.1 g/mL, clear, strongly yellow
• Water Solubility.: Soluble in alcohol, benzene, ether. Insoluble in water
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 302.224580195
• Heavy Atom Count: 22
• Complexity: 542

Purity/Quality:

99% ^*data from raw suppliers

Rosin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 24-37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB,Biological Agents -> Rosin and Derivatives
• Canonical SMILES: CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
• Inhalation Risk: A harmful concentration of airborne particles can be reached quickly when dispersed, especially if powdered or as fumes.
• Effects of Long Term Exposure: Repeated or prolonged contact may cause skin sensitization. Repeated or prolonged inhalation may cause asthma.
• Description and Sources: Rosin is a natural gum obtained as a resinous constituent of the oleoresin exuded by various species of pine, mostly conifers. It is the non-volatile fraction of the oleoresins from coniferous trees, mainly pine trees.; Rosin consists primarily of abietic- and pimaric-type resin acids (or rosin acids) with characteristic hydrophobic hydrophenanthrene rings.
• Types of Rosin: Three types of rosin based on the way of recovery: gum rosin, wood rosin, and tall oil rosin. Rosin is present in unmodified and modified forms in various products such as printing ink, adhesives, and paper size.
• Industrial and Pharmaceutical Applications: Used as a precursor for many industrial applications such as paints, inks, adhesives, and sealants. It's pharmaceutical applications including film-forming and coating properties, microencapsulation, and as a matrix material in tablets for sustained and controlled drug release. Rosin has the effects of dispelling wind and dampness, expelling pus and toxins, promoting muscle growth, and relieving pain.
• Allergenic Properties: Colophony (rosin) is a common cause of contact allergy and allergic contact dermatitis (ACD) due to its widespread usage and skin sensitizing capacity. Main allergenic components include oxidized resin acids of the abietadiene-type, with 15-Hydroperoxyabietic acid being a major sensitizer.
• General Description: Rosin, also known as gum rosin or (5β,9β)-Abieta-7,13-dien-19-oic acid, is a natural resin derived from pine trees and serves as a valuable raw material in the synthesis of chiral catalysts. In this context, rosin-derived bifunctional thiourea catalysts were employed to achieve high enantioselectivity and diastereoselectivity in the asymmetric synthesis of spirooxindoles, demonstrating its utility in facilitating complex organic transformations. The success of these catalysts highlights rosin's role as a sustainable and effective precursor for designing stereoselective reactions in pharmaceutical and synthetic chemistry.

Refernces

Enantioselective Michael/cyclization reaction sequence: Scaffold-inspired synthesis of spirooxindoles with multiple stereocenters

10.1002/anie.201104216

The research aims to develop an efficient method for the enantioselective construction of 3,3'-pyrrolidonyl spirooxindoles, which are bioactive heterocyclic compounds with significant potential in drug development. The study introduces an organocatalyzed asymmetric Michael addition/cyclization reaction sequence using α-isothiocyanato imides and methyleneindolinones as key reactants. The researchers employed rosin-derived bifunctional thiourea catalysts to achieve high enantioselectivity and diastereoselectivity. The optimized reaction conditions enabled the synthesis of various 3,3'-thiopyrrolidonyl spirooxindoles with excellent yields (up to 99%), diastereoselectivity (>20:1), and enantioselectivity (>99% ee). The synthesized compounds were further transformed into 3,3'-pyrrolidonyl and 3,3'-pyrrolidinyl spirooxindoles through oxidation and desulfurization processes, respectively, without loss of stereochemical integrity. The study concludes that this method provides a promising approach for constructing densely functionalized spirooxindoles with multiple stereocenters, and future work will focus on expanding its application in drug discovery and evaluating the biological activities of these compounds.

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