(-)-alpha-Tocopherol
PubChem CID: 1742129
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| Compound Synonyms | (-)-alpha-tocopherol, 77171-97-2, (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol, 1411583-24-8, (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol, (s)-2,5,7,8-tetramethyl-2-((4s,8s)-4,8,12-trimethyltridecyl)chroman-6-ol, (2S,4'S,8'S)-alpha-Tocopherol, Prestwick0_000404, Prestwick1_000404, Prestwick2_000404, SPBio_002267, 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol, SCHEMBL13055549, CHEBI:46430, DTXSID60873171, HMS1569A10, '(2S, 4'S, 8'S)-alpha-Tocopherol', Q27120650, (2S)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol, L-a-Tocopherol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C29H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVJHHUAWPYXKBD-SYZUXVNWSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -6.204 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.299 |
| Compound Name | (-)-alpha-Tocopherol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.602671206451614 |
| Inchi | InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1 |
| Smiles | CC1=C(C2=C(CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Filaginoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients