2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol

• ChemBase ID: 161736
• Molecular Formular: C31H31NO4
• Molecular Mass: 481.58214
• Monoisotopic Mass: 481.22530848
• SMILES: c1c(c(cc2c1CCNC2Cc1ccc(c(c1)O)OCc1ccccc1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc2CCNC(c2cc1OCc1ccccc1)Cc1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO4/c1-34-30-18-25-14-15-32-27(26(25)19-31(30)36-21-23-10-6-3-7-11-23)16-24-12-13-29(28(33)17-24)35-20-22-8-4-2-5-9-22/h2-13,17-19,27,32-33H,14-16,20-21H2,1H3
• InChIKey: YGHRGQANRRAZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol
• Synonyms: 2-(Phenylmethoxy)-5-[[1,2,3,4-tetrahydro-6-methoxy-7-(phenylmethoxy)-1-isoquinolinyl]methyl]phenol; 7-Benzyloxy-1-(4-benzyloxy-3-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 62744-15-4
• PubChem SID: 162255871
• PubChem CID: 14011126

CALCULATED PROPERTIES

• Acid pKa: 10.074018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1944797
• LogD (pH = 7.4): 4.4860725
• Log P: 5.931689
• Molar Refractivity: 142.2491 cm^3
• Polarizability: 55.29003 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - B286030

Intermediate for the synthesis of D,L-Stepholidine.

REFERENCES

• Chiang, H., et al.: J. Org. Chem., 42, 3190 (1977).