1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-

Base Information

• Chemical Name: 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
• CAS No.: 179388-54-6
• Molecular Formula: C28H42O7
• Molecular Weight: 490.63
• Nikkaji Number: J858.910K
• Wikidata: Q110186258
• Mol file: 179388-54-6.mol

Synonyms:macrocarpal I

Chemical Property of 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-

Chemical Property:

• Vapor Pressure: 8.32E-14mmHg at 25°C
• Refractive Index: 1.6
• Boiling Point: 569.5 °C at 760 mmHg
• PKA: 5.40±0.50(Predicted)
• Flash Point: 312.2 °C
• PSA: 135.29000
• Density: 1.226 g/cm³
• LogP: 4.91260
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 490.29305367
• Heavy Atom Count: 35
• Complexity: 746

Purity/Quality:

98%min ^*data from raw suppliers

MacrocarpalI ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C1CCC(C2C1(CCC(C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
• Isomeric SMILES: CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O