(5S)-2-[(Z)-heptadec-12-enyl]-5-hydroxy-5,6,7,8-tetrahydrochromen-4-one
PubChem CID: 162855495
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-2-[(Z)-heptadec-12-enyl]-5-hydroxy-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C26H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBDBYUSQLNFUGJ-UZQCKINESA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.596 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.741 |
| Compound Name | (5S)-2-[(Z)-heptadec-12-enyl]-5-hydroxy-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.449441248275862 |
| Inchi | InChI=1S/C26H42O3/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/h5-6,21,23,27H,2-4,7-20H2,1H3/b6-5-/t23-/m0/s1 |
| Smiles | CCCC/C=C\CCCCCCCCCCCC1=CC(=O)C2=C(O1)CCC[C@@H]2O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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