[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 305405
• Molecular Formular: C29H36O15
• Molecular Mass: 624.58714
• Monoisotopic Mass: 624.20542045
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)COC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
• InChIKey: FNMHEHXNBNCPCI-QEOJJFGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: Isoacteoside

Database IDs

• CAS Number: 61303-13-7

CALCULATED PROPERTIES

• Acid pKa: 9.010202
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): 0.81929207
• LogD (pH = 7.4): 0.8089081
• Log P: 0.81942534
• Molar Refractivity: 148.4031 cm^3
• Polarizability: 58.914154 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder