(2S,4R)-2-heptadecyl-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID: 162928134
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-2-heptadecyl-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C26H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GITXXYYJVGRWNH-LADGPHEKSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -5.758 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.395 |
| Compound Name | (2S,4R)-2-heptadecyl-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8303362000000005 |
| Inchi | InChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-24(28)26-23(27)19-17-20-25(26)29-22/h22,24,28H,2-21H2,1H3/t22-,24+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCC[C@H]1C[C@H](C2=C(O1)CCCC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients