1-[3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
PubChem CID: 5315778
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLMXSSJVARUOAM-NTCAYCPXSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.007 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.389 |
| Compound Name | 1-[3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.747395648275864 |
| Inchi | InChI=1S/C24H34O5/c1-8-16(5)21(26)20-22(27)17(6)24(19(18(7)25)23(20)28)29-13-12-15(4)11-9-10-14(2)3/h10,12,16,27-28H,8-9,11,13H2,1-7H3/b15-12+ |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)C)OC/C=C(\C)/CCC=C(C)C)C(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients