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1297613-75-2 | Diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin, 3,7-bis(3,5-dimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-, 5-oxide, (11aR)-
CAS No: 1297613-75-2 Catalog No: AG000TNF MDL No:MFCD29905019
Product Description
Catalog Number:
AG000TNF
Chemical Name:
Diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin, 3,7-bis(3,5-dimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-, 5-oxide, (11aR)-
CAS Number:
1297613-75-2
Molecular Formula:
C33H31O4P
Molecular Weight:
522.5706
MDL Number:
MFCD29905019
IUPAC Name:
3,7-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
InChI:
InChI=1S/C33H31O4P/c1-19-12-20(2)15-23(14-19)25-8-9-30-32-27(25)10-11-33(32)18-28(24-16-21(3)13-22(4)17-24)26-6-5-7-29(31(26)33)36-38(34,35)37-30/h5-9,12-17,28H,10-11,18H2,1-4H3,(H,34,35)
InChI Key:
ZKNMSMHQEMRZSR-UHFFFAOYSA-N
SMILES:
Cc1cc(C)cc(c1)c1ccc2c3c1OP(=O)(O)Oc1c4C3(CC2)CCc4ccc1c1cc(C)cc(c1)C
Properties
Complexity:
918
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
522.196g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
522.581g/mol
Monoisotopic Mass:
522.196g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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