(2S,4R,5S,6S,7R)-5,6-dihydroxy-4-(hydroxymethyl)-12,13,14-trimethoxy-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-9-one

• ChemBase ID: 304025
• Molecular Formular: C16H20O9
• Molecular Mass: 356.3246
• Monoisotopic Mass: 356.11073222
• SMILES: c1(c(cc2c(c1OC)[C@H]1[C@H](OC2=O)[C@H]([C@@H]([C@H](O1)CO)O)O)OC)OC
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C16H20O9/c1-21-7-4-6-9(13(23-3)12(7)22-2)14-15(25-16(6)20)11(19)10(18)8(5-17)24-14/h4,8,10-11,14-15,17-19H,5H2,1-3H3/t8-,10-,11+,14+,15-/m1/s1
• InChIKey: RGHGUQJYNLPWPT-MUVVKYGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S,6S,7R)-5,6-dihydroxy-4-(hydroxymethyl)-12,13,14-trimethoxy-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-9-one
• IUPAC Traditional name: (2S,4R,5S,6S,7R)-5,6-dihydroxy-4-(hydroxymethyl)-12,13,14-trimethoxy-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-9-one
• Synonyms: Di-O-methylbergenin

Database IDs

• CAS Number: 33815-57-5

CALCULATED PROPERTIES

• Acid pKa: 12.7352705
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.9350349
• LogD (pH = 7.4): -0.93503684
• Log P: -0.9350349
• Molar Refractivity: 82.3299 cm^3
• Polarizability: 32.84856 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5