(2R,3R,4S,5S,6R)-2-{[(2E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305221
• Molecular Formular: C27H34O11
• Molecular Mass: 534.55226
• Monoisotopic Mass: 534.21011191
• SMILES: c1(cc(c2c(c1)[C@H]([C@@H](O2)c1ccc(c(c1)OC)OC)CO)OC)/C=C/CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H34O11/c1-33-18-7-6-15(11-19(18)34-2)25-17(12-28)16-9-14(10-20(35-3)26(16)38-25)5-4-8-36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21-,22-,23+,24-,25+,27-/m1/s1
• InChIKey: XANQOACQMNIJQL-ZFNUXFBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Longifloroside A

Database IDs

• CAS Number: 175556-08-8

CALCULATED PROPERTIES

• Acid pKa: 12.210071
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.20827056
• LogD (pH = 7.4): 0.20826392
• Log P: 0.20827064
• Molar Refractivity: 135.3525 cm^3
• Polarizability: 53.157654 Å^3
• Polar Surface Area: 156.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder