(2S,3R,4S,5S,6R)-2-{4-[(3aR,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase ID: 181568
• Molecular Formular: C32H42O15
• Molecular Mass: 666.66688
• Monoisotopic Mass: 666.25237064
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)Oc1c(cc(C2[C@@H]3[C@@H](C(OC3)c3cc(c(cc3)O)OC)CO2)cc1)OC
• Canonical SMILES: COc1cc(ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C1OC[C@H]2[C@@H]1COC2c1ccc(c(c1)OC)O
• InChI: InChI=1S/C32H42O15/c1-13-23(34)25(36)27(38)31(45-13)44-12-22-24(35)26(37)28(39)32(47-22)46-19-7-5-15(9-21(19)41-3)30-17-11-42-29(16(17)10-43-30)14-4-6-18(33)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3/t13-,16-,17-,22+,23-,24+,25+,26-,27+,28+,29?,30?,31+,32+/m0/s1
• InChIKey: GEGNXQRNXQAJGC-MSYLITELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(3aR,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{4-[(3aR,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164237478
• PubChem CID: 16395235

CALCULATED PROPERTIES

• Acid pKa: 9.906438
• H Acceptors: 15
• H Donor: 7
• LogD (pH = 5.5): -0.71425116
• LogD (pH = 7.4): -0.71557647
• Log P: -0.71423423
• Molar Refractivity: 158.1142 cm^3
• Polarizability: 63.950108 Å^3
• Polar Surface Area: 215.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds