bis((4S,5R,6R)-4,5,6-tris(benzyloxy)-3-[(benzyloxy)methyl]octa-1,7-dien-3-ol)

• ChemBase ID: 178910
• Molecular Formular: C74H80O10
• Molecular Mass: 1129.421
• Monoisotopic Mass: 1128.57514876
• SMILES: C(=C)C([C@H]([C@@H]([C@H](C=C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)(COCc1ccccc1)O.C(=C)C([C@H]([C@@H]([C@H](C=C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)(COCc1ccccc1)O
• Canonical SMILES: C=C[C@@H]([C@H]([C@@H](C(COCc1ccccc1)(C=C)O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.C=C[C@@H]([C@H]([C@@H](C(COCc1ccccc1)(C=C)O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/2C37H40O5/c2*1-3-34(40-26-31-19-11-6-12-20-31)35(41-27-32-21-13-7-14-22-32)36(42-28-33-23-15-8-16-24-33)37(38,4-2)29-39-25-30-17-9-5-10-18-30/h2*3-24,34-36,38H,1-2,25-29H2/t2*34-,35-,36+,37?/m11/s1
• InChIKey: ZMJAEAGPGNLEKV-HOENXKCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((4S,5R,6R)-4,5,6-tris(benzyloxy)-3-[(benzyloxy)methyl]octa-1,7-dien-3-ol)
• IUPAC Traditional name: bis((4S,5R,6R)-4,5,6-tris(benzyloxy)-3-[(benzyloxy)methyl]octa-1,7-dien-3-ol)
• Synonyms: 4,5,6-tris-benzyloxy-3-benzyloxymethyl-octa-1,7-dien-3-ol; 1,2,3-Tri-O-benzyl-4-C-[(benzyloxy)methyl]-1,2,7,8-tetradeoxy-D-gluco-octa-1,7-dieenitol

Database IDs

• PubChem SID: 164234820
• PubChem CID: 71752685

CALCULATED PROPERTIES

• Acid pKa: 12.621253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.81675
• LogD (pH = 7.4): 7.816747
• Log P: 7.81675
• Molar Refractivity: 167.7815 cm^3
• Polarizability: 65.99044 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil