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1241684-27-4 | 1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, 4,4,8,8-tetrakis[3,5-bis(1,1-dimethylethyl)phenyl]-2,2-diethyltetrahydro-6-phenyl-, (3aR,8aR)-
CAS No: 1241684-27-4 Catalog No: AG000LLY MDL No:
Product Description
Catalog Number:
AG000LLY
Chemical Name:
1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, 4,4,8,8-tetrakis[3,5-bis(1,1-dimethylethyl)phenyl]-2,2-diethyltetrahydro-6-phenyl-, (3aR,8aR)-
CAS Number:
1241684-27-4
Molecular Formula:
C71H101O4P
Molecular Weight:
1049.5330
IUPAC Name:
(3aR,8aR)-4,4,8,8-tetrakis(3,5-ditert-butylphenyl)-2,2-diethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
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
InChI Key:
JKEBUWSLWMBNHR-FNSAWIKJSA-N
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
Properties
Complexity:
1570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
1048.744g/mol
Formal Charge:
0
Heavy Atom Count:
76
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1049.559g/mol
Monoisotopic Mass:
1048.744g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
36.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
22.1
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