Spruceanol

Base Information

• Chemical Name: Spruceanol
• CAS No.: 72963-56-5
• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.441
• DSSTox Substance ID: DTXSID30993734
• Nikkaji Number: J230.935A
• Wikidata: Q27108333
• ChEMBL ID: CHEMBL451294
• Mol file: 72963-56-5.mol

Synonyms:3alpha,12-hydroxy-cleistanth-8,11,13,15-tetraene;NSC 312885;NSC-312885;Spruceanol

Chemical Property of Spruceanol

Chemical Property:

• Vapor Pressure: 5.14E-09mmHg at 25°C
• Boiling Point: 453.5°C at 760 mmHg
• Flash Point: 205.5°C
• PSA: 40.46000
• Density: 1.076g/cm³
• LogP: 4.34460
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 300.208930132
• Heavy Atom Count: 22
• Complexity: 443

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C2C(=C1C=C)CCC3C2(CCC(C3(C)C)O)C)O
• Isomeric SMILES: CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O

Technology Process of Spruceanol

There total 16 articles about Spruceanol 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%

(4bR,7R,8aS)-3,7-dihydroxy-2,4b,8,8-tetramethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carbaldehyde + Methyltriphenylphosphonium bromide (1779-49-3) → spruceanol (72963-56-5)

Guidance literature:

Methyltriphenylphosphonium bromide; With potassium tert-butylate; In tetrahydrofuran; at 0 ℃; for 3h; Inert atmosphere; Molecular sieve;

(4bR,7R,8aS)-3,7-dihydroxy-2,4b,8,8-tetramethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carbaldehyde; In tetrahydrofuran; at 20 ℃; for 3h; Molecular sieve; Inert atmosphere;

DOI:10.1021/acs.joc.0c00713

Reference yield:

trigonoreidon F → spruceanol (72963-56-5)

Guidance literature:

With guanidine acetic acid; potassium hydrogencarbonate; In tetrahydrofuran; methanol; water; at 20 ℃; for 6h;

DOI:10.1016/j.tet.2017.02.006

Reference yield:

ent-3β-hydroxypimara-8(14),9,15-trien-12-one (1266331-26-3) → C20H28O4 (1266331-29-6) + C20H28O4 (1266331-28-5) + spruceanol (72963-56-5)

Guidance literature:

With air; In chloroform-d1;

DOI:10.1021/ol103083m

upstream raw materials:

ent-3β-hydroxypimara-8(14),9,15-trien-12-one

((5aS,6R,7R,9aR)-7-acetoxy-6,9a-dimethyl-2-oxo-2,3a,4,5,5a,6,7,8,9,9a-decahydronaphtho[2,1-b]furan-6-yl)methyl acetate

andrographolide

(1R,2R,4aS,5R,8aS)-5-((E)-2-((S)-4-acetoxy-2-oxodihydrofuran-3(2H)-ylidene)ethyl)-1-(acetoxymethyl)-1, 4a-dimethyl-6-methylenedecahydronaphthalen-2-yl acetate

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