3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-[(2R)-2-hydroxypropyl]pyran-2-one
PubChem CID: 54702556
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-[(2R)-2-hydroxypropyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCBUUYMKRTWQSY-MAUPQMMJSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.564 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.788 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-[(2R)-2-hydroxypropyl]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6576609818181818 |
| Inchi | InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/b13-8+/t14-/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C(=O)O1)C/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients