2-Propenoic acid, 3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (2E)-

Base Information

• Chemical Name: 2-Propenoic acid, 3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (2E)-
• CAS No.: 83459-43-2
• Molecular Formula: C25H30 O12
• Molecular Weight: 522.4985
• DSSTox Substance ID: DTXSID501100244
• Wikidata: Q105147295
• Mol file: 83459-43-2.mol

Synonyms:Pondraneoside;83459-43-2;2-Propenoic acid, 3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (2E)-;DTXSID501100244;(1S,4aR,6S,7R,7aS)-4-Formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta[c]pyran-6-yl (2E)-3-phenyl-2-propenoate

Chemical Property of 2-Propenoic acid, 3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (2E)-

Chemical Property:

• Vapor Pressure: 4.66E-25mmHg at 25°C
• Boiling Point: 771.7°C at 760 mmHg
• PKA: 11.30±0.70(Predicted)
• Flash Point: 259.8°C
• PSA: 192.44000
• Density: 1.54g/cm³
• LogP: -1.63080
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 522.17372639
• Heavy Atom Count: 37
• Complexity: 900

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(CC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4)O
• Isomeric SMILES: C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O