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

• ChemBase ID: 155547
• Molecular Formular: C25H38O16
• Molecular Mass: 594.55962
• Monoisotopic Mass: 594.21598514
• SMILES: c1ccc(cc1)COC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(OCC2OC(OCc3ccccc3)C(C(C2O)OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C25H38O16/c26-6-11-14(28)17(31)19(33)23(38-11)37-9-13-16(30)22(41-25-20(34)18(32)15(29)12(7-27)39-25)21(35)24(40-13)36-8-10-4-2-1-3-5-10/h1-5,11-35H,6-9H2
• InChIKey: ZJEBYRRLXCRZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(benzyloxy)-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[6-(benzyloxy)-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: α-D-Man-(1→3)-(α-D-Man-[1→6])-α-D-Man-1→O-CH2Ph; Benzyl 3,6-di-O-(α-D-mannopyranosyl)-α-D-mannopyranoside

Database IDs

• CAS Number: 149022-23-1
• MDL Number: MFCD00214255
• PubChem SID: 162249685; 24892014
• PubChem CID: 4166923

CALCULATED PROPERTIES

• Acid pKa: 11.755514
• H Acceptors: 16
• H Donor: 10
• LogD (pH = 5.5): -4.1066113
• LogD (pH = 7.4): -4.10663
• Log P: -4.106611
• Molar Refractivity: 130.1138 cm^3
• Polarizability: 54.012707 Å^3
• Polar Surface Area: 257.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C25H38O16