2H-Cyclopenta(ij)(2)benzopyran-2,5(3H)-dione, 7-((2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl)-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-

Base Information

• Chemical Name: 2H-Cyclopenta(ij)(2)benzopyran-2,5(3H)-dione, 7-((2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl)-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-
• CAS No.: 80648-28-8
• Molecular Formula: C19H22O7
• Molecular Weight: 362.3738
• DSSTox Substance ID: DTXSID601001372
• Wikidata: Q82995275
• Mol file: 80648-28-8.mol

Synonyms:Shinjulactone B;80648-28-8;2H-Cyclopenta(ij)(2)benzopyran-2,5(3H)-dione, 7-((2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl)-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-;2H-Cyclopenta[ij][2]benzopyran-2,5(3H)-dione, 7-[(2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-;DTXSID601001372;hydroxy-(hydroxymethyl)-dimethyl-[(2S)-3-methyl-5-oxo-2H-furan-2-yl][?]dione;6-Hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)-3a,4,7,8,8a,8b-hexahydro-2H-indeno[1,7-bc]pyran-2,5(3H)-dione

Chemical Property of 2H-Cyclopenta(ij)(2)benzopyran-2,5(3H)-dione, 7-((2S)-2,5-dihydro-3-methyl-5-oxo-2-furanyl)-3a,4,7,8,8a,8b-hexahydro-6-hydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (2S,3aS,4R,7S,8aR,8bS)-

Chemical Property:

• Vapor Pressure: 1.69E-21mmHg at 25°C
• Boiling Point: 681.3°C at 760 mmHg
• Flash Point: 248.6°C
• Density: 1.43g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 362.13655304
• Heavy Atom Count: 26
• Complexity: 794

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2CC(=O)OC3C2(C(=C(C1=O)O)C(C3)(C)C4C(=CC(=O)O4)C)CO
• Isomeric SMILES: CC1C2CC(=O)O[C@H]3[C@@]2(C(=C(C1=O)O)[C@@](C3)(C)[C@@H]4C(=CC(=O)O4)C)CO