2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

Base Information

• Chemical Name: 2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
• CAS No.: 31207-65-5
• Molecular Formula: C18H30 O4
• Molecular Weight: 310.434
• DSSTox Substance ID: DTXSID80885498
• Nikkaji Number: J416.577B
• Wikidata: Q82864131
• Mol file: 31207-65-5.mol

Synonyms:31207-65-5;1-Naphthaleneacetic acid, 2-(acetyloxy)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-;SCHEMBL15507490;DTXSID80885498;1-Naphthaleneacetic acid, decahydro-2-hydroxy-2,5,5,8a-tetramethyl-, acetate, (1R,2R,4aS,8aS)-;8-Acetoxy-13,14,15,16-tetranorlabdane-12-oic acid

Chemical Property of 2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

Chemical Property:

• Vapor Pressure: 1.36E-07mmHg at 25°C
• Boiling Point: 402.1°Cat760mmHg
• Flash Point: 134°C
• PSA: 63.60000
• Density: 1.08g/cm³
• LogP: 4.02550
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.21440943
• Heavy Atom Count: 22
• Complexity: 470

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1(CCC2C(CCCC2(C1CC(=O)O)C)(C)C)C
• Isomeric SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@@]([C@H]1CC(=O)O)(CCCC2(C)C)C)C

Technology Process of 2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

There total 4 articles about 2-[(1R,2R,4aS,8aS)-2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid 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: 50.0%

sclareol (515-03-7) → 8α-acetoxy-13,14,15,16-tetranor-12-labdanoic acid (31207-65-5) + (3aR)-(+)-sclareolide (564-20-5,1216-84-8,30450-17-0,58976-28-6,64090-92-2,67844-42-2,79768-41-5,79768-42-6,86688-27-9,86688-28-0,95406-08-9,98719-44-9,98719-46-1,131831-65-7,140851-80-5)

Guidance literature:

With ruthenium trichloride; sodium periodate; In tetrachloromethane; water; acetonitrile; 45 deg C to rt;

Reference yield: 30.0%

sclareol (515-03-7) → sclareolide (564-20-5,1216-84-8,30450-17-0,58976-28-6,64090-92-2,67844-42-2,79768-41-5,79768-42-6,86688-27-9,86688-28-0,95406-08-9,98719-44-9,98719-46-1,131831-65-7,140851-80-5) + ((2R,4aS,8aS)-2-Acetoxy-2,5,5,8a-tetramethyl-decahydro-naphthalen-1-yl)-acetic acid (31207-65-5,94259-75-3)

Guidance literature:

With ruthenium trichloride; sodium periodate; In tetrachloromethane; water; acetonitrile; for 4h; Ambient temperature;

Reference yield: 25.0%

sclareol (515-03-7) + acetonitrile (75-05-8,26809-02-9) → sclareolide (564-20-5,1216-84-8,30450-17-0,58976-28-6,64090-92-2,67844-42-2,79768-41-5,79768-42-6,86688-27-9,86688-28-0,95406-08-9,98719-44-9,98719-46-1,131831-65-7,140851-80-5) + ((2R,4aS,8aS)-2-Acetoxy-2,5,5,8a-tetramethyl-decahydro-naphthalen-1-yl)-acetic acid (31207-65-5,94259-75-3)

Guidance literature:

With ruthenium trichloride; sodium periodate; water; In tetrachloromethane; for 4h; Ambient temperature;

upstream raw materials:

sclareol

acetic anhydride

acetonitrile

Downstream raw materials:

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethylnaphthalen-1-yl]acetaldehyde

2-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)acetaldehyde

(1S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthaleneacetaldehyde

(5S,8R,10S)-drim-9⁽¹¹⁾-en-8-ol

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