[(5S)-4-formyl-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate
PubChem CID: 14707243
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-4-formyl-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGZFQFJWEJLXHI-JTQLQIEISA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.294 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.022 |
| Compound Name | [(5S)-4-formyl-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7454538173913043 |
| Inchi | InChI=1S/C18H20O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h7,9-10H,4-6,8H2,1-3H3/t10-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC)COC(=O)C)C=O |
| 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