methyl 4-({4-[(tert-butoxy)carbonyl]cyclohexyl}methoxy)-3-methoxybenzoate

• ChemBase ID: 53777
• Molecular Formular: C21H30O6
• Molecular Mass: 378.4593
• Monoisotopic Mass: 378.20423868
• SMILES: C(=O)(c1cc(c(cc1)OCC1CCC(CC1)C(=O)OC(C)(C)C)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OCC1CCC(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30O6/c1-21(2,3)27-20(23)15-8-6-14(7-9-15)13-26-17-11-10-16(19(22)25-5)12-18(17)24-4/h10-12,14-15H,6-9,13H2,1-5H3
• InChIKey: NTHAOHWPIWMJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[(tert-butoxy)carbonyl]cyclohexyl}methoxy)-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-{[4-(tert-butoxycarbonyl)cyclohexyl]methoxy}-3-methoxybenzoate
• Synonyms: Methyl 4-({4-[(tert-butoxy)carbonyl]-cyclohexyl}methoxy)-3-methoxybenzoate

Database IDs

• MDL Number: MFCD18909624
• PubChem SID: 162058540
• PubChem CID: 56773406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1982617
• LogD (pH = 7.4): 4.1982617
• Log P: 4.1982617
• Molar Refractivity: 101.5693 cm^3
• Polarizability: 40.101517 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%