(3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-hexahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

• ChemBase ID: 143321
• Molecular Formular: C71H101O4P
• Molecular Mass: 1049.533001
• Monoisotopic Mass: 1048.74374834
• SMILES: CCC1(O[C@@H]2[C@@H](O1)C(OP(OC2(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC
• Canonical SMILES: CCC1(CC)O[C@@H]2[C@@H](O1)C(OP(OC2(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C71H101O4P/c1-27-69(28-2)72-59-60(73-69)71(56-42-50(65(15,16)17)36-51(43-56)66(18,19)20,57-44-52(67(21,22)23)37-53(45-57)68(24,25)26)75-76(58-32-30-29-31-33-58)74-70(59,54-38-46(61(3,4)5)34-47(39-54)62(6,7)8)55-40-48(63(9,10)11)35-49(41-55)64(12,13)14/h29-45,59-60H,27-28H2,1-26H3/t59-,60-/m1/s1
• InChIKey: JKEBUWSLWMBNHR-FNSAWIKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-hexahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• IUPAC Traditional name: (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyl-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• Synonyms: (3aR,8aR)-4,4,8,8-tetrakis(3,5-di-tert-butylphenyl)-2,2-diethyl-6-phenyltetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine; (3aR,8aR)-4,4,8,8-四(3,5-二-叔丁基苯基)-2,2-二乙基-6-苯基四氢-[1,3]二氧并[4,5-e][1,3,2]二氧杂磷杂环庚烷

Database IDs

• CAS Number: 1241684-27-4
• MDL Number: MFCD16876059
• PubChem SID: 162237542
• PubChem CID: 71310925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 23.654692
• LogD (pH = 7.4): 23.6547
• Log P: 23.6547
• Molar Refractivity: 323.1679 cm^3
• Polarizability: 127.73174 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187-193 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥94%
• Empirical Formula (Hill Notation): C71H101O4P

DETAILS

Sigma Aldrich - 720550

Packaging
100 mg in glass bottle
Application
Reactant for:
• Preparation of potent and selective small molecule inhibitors of specific isoforms of Cdc2-like kinases (Clk) and dual specificity tyrosine-phosphorylation-regulated kinases (Dyrk)1