5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-3-{3-[5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-methylphenyl}-1,3-oxazolidin-2-one

• ChemBase ID: 146920
• Molecular Formular: C65H62N2O14
• Molecular Mass: 1095.19278
• Monoisotopic Mass: 1094.42010467
• SMILES: Cc1c(cccc1N1CC(OC1=O)COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)N1CC(OC1=O)COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1
• Canonical SMILES: O=C1OC(CN1c1cccc(c1C)N1CC(OC1=O)COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1)COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C65H62N2O14/c1-41-60(66-29-54(80-64(66)68)31-70-48-17-5-42(6-18-48)62(44-9-21-50(22-10-44)72-33-56-37-76-56)45-11-23-51(24-12-45)73-34-57-38-77-57)3-2-4-61(41)67-30-55(81-65(67)69)32-71-49-19-7-43(8-20-49)63(46-13-25-52(26-14-46)74-35-58-39-78-58)47-15-27-53(28-16-47)75-36-59-40-79-59/h2-28,54-59,62-63H,29-40H2,1H3
• InChIKey: WUULWDSQZQBRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-3-{3-[5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-methylphenyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-3-{3-[5-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-methylphenyl}-1,3-oxazolidin-2-one
• Synonyms: Triphenylolmethane triglycidyl ether 2,6-tolylene diisocyanate adduct; Tris(4-hydroxyphenyl)methane triglycidyl ether 2,6-tolylene diisocyanate adduct; 2,2',2''-[次甲基-三(亚苯氧基亚甲基)]三(环氧乙烷) 2,6-甲苯烯基二异氰酸酯加合物; 三(4-羟苯基)甲烷三缩水甘油醚 2,6-甲苯烯基二异氰酸酯加合物

Database IDs

• CAS Number: 106253-69-4
• PubChem SID: 162241112; 24865856
• PubChem CID: 3652772

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 10.753001
• LogD (pH = 7.4): 10.753001
• Log P: 10.753001
• Molar Refractivity: 296.4042 cm^3
• Polarizability: 116.249275 Å^3
• Polar Surface Area: 164.58 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C65H62N2O14

DETAILS

Sigma Aldrich - 413313

Packaging
100 g in glass bottle