4,5,6-tris(benzyloxy)-1-[(benzyloxy)methyl]cyclohex-2-en-1-ol

• ChemBase ID: 178909
• Molecular Formular: C35H36O5
• Molecular Mass: 536.65734
• Monoisotopic Mass: 536.25627425
• SMILES: C1=CC(C(C(C1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)(COCc1ccccc1)O
• Canonical SMILES: OC1(COCc2ccccc2)C=CC(C(C1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H36O5/c36-35(27-37-23-28-13-5-1-6-14-28)22-21-32(38-24-29-15-7-2-8-16-29)33(39-25-30-17-9-3-10-18-30)34(35)40-26-31-19-11-4-12-20-31/h1-22,32-34,36H,23-27H2
• InChIKey: QGFJZDWENNMPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-tris(benzyloxy)-1-[(benzyloxy)methyl]cyclohex-2-en-1-ol
• IUPAC Traditional name: 4,5,6-tris(benzyloxy)-1-[(benzyloxy)methyl]cyclohex-2-en-1-ol
• Synonyms: 4,5,6-Tris(phenylmethoxy)-1-[(phenylmethoxy)methyl]-2-cyclohexen-1-ol; 1,2,3-Tri-O-benzyl-4-[(benzyloxy)methyl]cyclohex-5-ene-1,2,3,4-tetraol

Database IDs

• CAS Number: 1219194-46-3
• PubChem SID: 164234819
• PubChem CID: 14488116

CALCULATED PROPERTIES

• Acid pKa: 12.593269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.709941
• LogD (pH = 7.4): 6.7099385
• Log P: 6.709941
• Molar Refractivity: 157.8057 cm^3
• Polarizability: 61.799915 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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