tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate

• ChemBase ID: 290062
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: O=C(OC(C)(C)C)NC1(c2ccc3cc(OCc4ccccc4)ccc3c2)COC(C)(C)OC1
• Canonical SMILES: O=C(NC1(COC(OC1)(C)C)c1ccc2c(c1)ccc(c2)OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C28H33NO5/c1-26(2,3)34-25(30)29-28(18-32-27(4,5)33-19-28)23-13-11-22-16-24(14-12-21(22)15-23)31-17-20-9-7-6-8-10-20/h6-16H,17-19H2,1-5H3,(H,29,30)
• InChIKey: FYMQDFOUHONGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-[6-(benzyloxy)naphthalen-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl}carbamate
• Synonyms: tert-Butyl (5-(6-(benzyloxy)naphthalen-2-yl)-2,2-dimethyl-1,3-dioxan-5-yl)carbamate

Database IDs

• CAS Number: 1225347-14-7
• PubChem SID: 180675593
• PubChem CID: 67424008

CALCULATED PROPERTIES

• Acid pKa: 13.429184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4531465
• LogD (pH = 7.4): 5.4531465
• Log P: 5.4531465
• Molar Refractivity: 131.2818 cm^3
• Polarizability: 52.752567 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%