[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 173875
• Molecular Formular: C27H38O18
• Molecular Mass: 650.57982
• Monoisotopic Mass: 650.20581438
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H38O18/c1-11(28)36-9-18-21(39-14(4)31)23(24(41-16(6)33)26(35-8)43-18)45-27-25(42-17(7)34)22(40-15(5)32)20(38-13(3)30)19(44-27)10-37-12(2)29/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1
• InChIKey: UHSQXNOZAXQAJT-OTEFYFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: Methyl 2,4,6-Tri-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-D-glucopyranoside; Methyl 3-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-α-D-glucopyranoside Triacetate; Methyl-α-D-laminaribioside Heptaacetate

Database IDs

• CAS Number: 7322-42-1
• PubChem SID: 164229785
• PubChem CID: 71750414

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -0.9723705
• LogD (pH = 7.4): -0.9723705
• Log P: -0.9723705
• Molar Refractivity: 137.1484 cm^3
• Polarizability: 57.81 Å^3
• Polar Surface Area: 221.02 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 188-189°C