[(5S)-9-methoxy-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate
PubChem CID: 14707240
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| Topological Polar Surface Area | 48.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-9-methoxy-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IKIOVOXAYFQUKT-JTQLQIEISA-N |
| Fcsp3 | 0.5 |
| Logs | -4.456 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.404 |
| Compound Name | [(5S)-9-methoxy-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3112212727272725 |
| Inchi | InChI=1S/C18H22O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC)COC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients