(2R)-2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
PubChem CID: 162978914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 10.5 |
| Molecular Formula | C27H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQWASCWUQBNPCS-KDFWIBFYSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.482 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.871 |
| Compound Name | (2R)-2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.684809800000002 |
| Inchi | InChI=1S/C27H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24-26(28)23-25(2)29-27/h10-11,23,27H,3-9,12-22,24H2,1-2H3/b11-10-/t27-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCCCCC[C@@H]1CC(=O)C=C(O1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients