| CAS Number | 1297613-75-2 |
| Catalog Number | AG000TNF(AGN-PC-0WGC02) |
| 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)- |
| 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 |
| MDL Number | MFCD29905019 |
| Molecular Formula | C33H31O4P |
| Molecular Weight | 522.5706 |
| SMILES | CC1=CC(C)=CC(C2=CC=C(O3)C4=C2CCC4(CC(C5=CC=C6)C7=CC(C)=CC(C)=C7)C5=C6OP3(O)=O)=C1 |
| Synonyms | (11aR)-3,7-Bis(3,5-dimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-oxide,
1297613-75-2,
|
| 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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Certificate of Analysis
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