Methyl (1R,4aR,6R,7S,7aR)-6-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4a,5,6,7,7a-Hexahydrocyclopenta[d]Pyran-4-Carboxylate
[CAS# 139051-14-2]

Identification

• Name: Methyl (1R,4aR,6R,7S,7aR)-6-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4a,5,6,7,7a-Hexahydrocyclopenta[d]Pyran-4-Carboxylate
• Synonyms: Methyl (1R,4Ar,6R,7S,7Ar)-6-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1,4A,5,6,7,7A-Hexahydrocyclopenta[D]Pyran-4-Carboxylate; (1R,4Ar,6R,7S,7Ar)-6-[(E)-3-(3,4-Dihydroxyphenyl)-1-Oxoprop-2-Enoxy]-7-Methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1,4A,5,6,7,7A-Hexahydrocyclopenta[D]Pyran-4-Carboxylic Acid Methyl Ester; (1R,4Ar,6R,7S,7Ar)-6-[(E)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,4A,5,6,7,7A-Hexahydrocyclopenta[D]Pyran-4-Carboxylic Acid Methyl Ester
• Molecular Formula: C₂₆H₃₂O₁₃
• Molecular Weight: 552.53
• CAS Registry Number: 139051-14-2
• SMILES: [C@H]14[C@H](C(=CO[C@@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(OC)=O)C[C@@H](OC(=O)\C=C\C3=CC=C(O)C(=C3)O)[C@H]4C
• InChI: 1S/C26H32O13/c1-11-17(37-19(30)6-4-12-3-5-15(28)16(29)7-12)8-13-14(24(34)35-2)10-36-25(20(11)13)39-26-23(33)22(32)21(31)18(9-27)38-26/h3-7,10-11,13,17-18,20-23,25-29,31-33H,8-9H2,1-2H3/b6-4+/t11-,13+,17-,18-,20+,21-,22+,23-,25-,26+/m1/s1
• InChIKey: KIHORLJRBOKKJE-QWYKAIPVSA-N

Properties

• Density: 1.539g/cm³ (Cal.)
• Boiling point: 775.607°C at 760 mmHg (Cal.)
• Flash point: 257.403°C (Cal.)