dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-penta{[bis(benzyloxy)phosphoryl]oxy}cyclohexyl phosphate

• ChemBase ID: 171650
• Molecular Formular: C90H90O24P6
• Molecular Mass: 1741.505766
• Monoisotopic Mass: 1740.42477354
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=P(O[C@@H]1[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H]([C@H]([C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C90H90O24P6/c91-115(97-61-73-37-13-1-14-38-73,98-62-74-39-15-2-16-40-74)109-85-86(110-116(92,99-63-75-41-17-3-18-42-75)100-64-76-43-19-4-20-44-76)88(112-118(94,103-67-79-49-25-7-26-50-79)104-68-80-51-27-8-28-52-80)90(114-120(96,107-71-83-57-33-11-34-58-83)108-72-84-59-35-12-36-60-84)89(113-119(95,105-69-81-53-29-9-30-54-81)106-70-82-55-31-10-32-56-82)87(85)111-117(93,101-65-77-45-21-5-22-46-77)102-66-78-47-23-6-24-48-78/h1-60,85-90H,61-72H2/t85-,86-,87-,88+,89-,90-
• InChIKey: GWJDWRQSNJIBAE-XQSIQOSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-penta{[bis(benzyloxy)phosphoryl]oxy}cyclohexyl phosphate
• IUPAC Traditional name: dibenzyl (1s,2R,3R,4S,5S,6S)-2,3,4,5,6-pentakis[(dibenzyloxyphosphoryl)oxy]cyclohexyl phosphate
• Synonyms: myo-Inositol 1,2,3,4,5,6-Hexakis[bis(phenylmethyl) Phosphate]

Database IDs

• CAS Number: 1287268-40-9
• PubChem SID: 164227560
• PubChem CID: 59780370

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 20.705801
• LogD (pH = 7.4): 20.705801
• Log P: 20.705801
• Molar Refractivity: 450.1512 cm^3
• Polarizability: 180.45439 Å^3
• Polar Surface Area: 268.56 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I666025

myo-Inositol (I665995) derivative. Fireproofing agent.