2-{[5-hydroxy-2-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 109703
• Molecular Formular: C18H32O15
• Molecular Mass: 488.43768
• Monoisotopic Mass: 488.17412032
• SMILES: OCC1OC(OC2C(O)COC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• Canonical SMILES: OCC1OCC(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C18H32O15/c19-1-6-9(23)11(25)13(27)17(30-6)32-15-5(22)4-29-8(3-21)16(15)33-18-14(28)12(26)10(24)7(2-20)31-18/h5-28H,1-4H2
• InChIKey: RKOIJDSBQFSQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-hydroxy-2-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[5-hydroxy-2-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: LICHENAN; LICHENIN

Database IDs

• CAS Number: 1402-10-4
• EC Number: 215-755-3
• PubChem SID: 162089236
• PubChem CID: 44135615

CALCULATED PROPERTIES

• Acid pKa: 11.893969
• H Acceptors: 15
• H Donor: 10
• LogD (pH = 5.5): -6.109987
• LogD (pH = 7.4): -6.1100006
• Log P: -6.109987
• Molar Refractivity: 99.7201 cm^3
• Polarizability: 42.065292 Å^3
• Polar Surface Area: 248.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 05212270

MP Biomedicals Rare Chemical collection