1-[5-[(1S)-1-ethoxy-3-methylbutyl]-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
PubChem CID: 163004608
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[5-[(1S)-1-ethoxy-3-methylbutyl]-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZJAUZDXYVTXQG-INIZCTEOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.403 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.743 |
| Compound Name | 1-[5-[(1S)-1-ethoxy-3-methylbutyl]-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8769576307692315 |
| Inchi | InChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3/t16-/m0/s1 |
| Smiles | CCO[C@@H](CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients