2-[[6-[(2E,6E,10E)-5-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]methoxy]ethyl-trimethylsilane
PubChem CID: 101706357
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[(2E,6E,10E)-5-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]methoxy]ethyl-trimethylsilane |
| Prediction Hob | 0.0 |
| Molecular Formula | C45H68O6SSi |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWCTYVLIMMIQKZ-CUTZPBAESA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -7.276 |
| Rotatable Bond Count | 21.0 |
| Logd | 6.503 |
| Compound Name | 2-[[6-[(2E,6E,10E)-5-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]methoxy]ethyl-trimethylsilane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.451 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 765.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Inchi | InChI=1S/C45H68O6SSi/c1-34(2)18-16-19-35(3)20-17-21-36(4)30-42(52(46,47)41-22-12-11-13-23-41)31-37(5)25-26-40-32-43(51-44-24-14-15-27-49-44)38(6)39(7)45(40)50-33-48-28-29-53(8,9)10/h11-13,18,20,22-23,25,30,32,42,44H,14-17,19,21,24,26-29,31,33H2,1-10H3/b35-20+,36-30+,37-25+ |
| Smiles | CC1=C(C=C(C(=C1C)OCOCC[Si](C)(C)C)C/C=C(\C)/CC(/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)S(=O)(=O)C2=CC=CC=C2)OC3CCCCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients