101922-80-9

Basic information

• Product Name: (2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
• CAS NO: 101922-80-9
• Molecular Formula: C₂₄H₃₁ClO₈
• Molecular Weight: 482.9511
• Mol File: 101922-80-9.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 660.5°C at 760 mmHg
• Flash Point: 353.3°C
• Density: 1.46g/cm³
• Vapor Pressure: 2.39E-18mmHg at 25°C
• Refractive Index: 1.646
• CAS DataBase Reference: (2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: (2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate(101922-80-9)
• EPA Substance Registry System: (2R,2aS,4aR,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate(101922-80-9)

Safety Data

• Hazardous Substances Data: 101922-80-9(Hazardous Substances Data)

Upstream product

• 117458-36-3 melledonal B 
• 117458-35-2 Melledonals C 

Downstream Products

• 715-39-9 chloro-3-hydroxy-6-methoxy-4-methyl-2-benzoate de methyle 

Relevant articles and documents

Secondary Mould Metabolites. Part 19. Structure Elucidation and Absolute Configuration of Melledonals B and C, Novel Antibacterial Sesquiterpenoids from Armillaria mellea. X-Ray Molecular Structure of Melledonal C

The structure, absolute configuration, and preferred conformation, both in the solid state and in solution, of melledonal C (11), a Δ2,3-protoilludene sesquiterpenoid from Armillaria mellea, have been established by a combination of X-ray and n.m.r. procedures.Ring A of the protoilludene skeleton was found in the crystal in a slightly twisted envelope conformation with C(10) displaced 0.55 Angstroem below the C(9), C(13), C(12), C(11) plane; ring B is a (7β,9α) flattened half-chair and ring C assumes a (4β,6α) highly puckered conformation.A strong intramolecular hydrogen bond between the 4-OH proton and the oxygen atom of 10-OH was evidenced in the solid state as well as in solution (acetone) using the SIMPLE 1H n.m.r. method (secondary isotope multiplet n.m.r. of partially labelled entities).Contrary to what is observed in solution, in the solid state there is no hydrogen bonding between the 3'-OH proton and the oxygen atom of the adjacent CO2R group.The structure of melledonals A (9) and B (10), and the absolute configuration at C(13) of melleolides C (6) and D (7) have also been elucidated by n.m.r. and chemical evidence.