[(2S)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl] 3-methylbutanoate
PubChem CID: 163049926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVJJUTRMYHBMSA-NSHDSACASA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.414 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.729 |
| Compound Name | [(2S)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.148853017391304 |
| Inchi | InChI=1S/C18H22O5/c1-10(2)5-18(21)22-9-11(3)16-7-13-6-15(20)14(12(4)19)8-17(13)23-16/h6-8,10-11,20H,5,9H2,1-4H3/t11-/m0/s1 |
| Smiles | C[C@@H](COC(=O)CC(C)C)C1=CC2=CC(=C(C=C2O1)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients