(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304657
• Molecular Formular: C31H40O16
• Molecular Mass: 668.6397
• Monoisotopic Mass: 668.2316352
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)/C=C/c1cc(c(cc1)O)OC)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: VKUXVDUAEAQCSK-MJLPRLLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Hemiphroside A

Database IDs

• CAS Number: 165338-27-2

CALCULATED PROPERTIES

• Acid pKa: 9.626373
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): 0.06427126
• LogD (pH = 7.4): 0.06174551
• Log P: 0.0643035
• Molar Refractivity: 158.9114 cm^3
• Polarizability: 63.372646 Å^3
• Polar Surface Area: 243.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil