(5S)-9-methoxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-carbaldehyde
PubChem CID: 14707241
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| Compound Synonyms | DTXSID701126664, 132237-64-0, Naphtho[2,3-b]furan-4-carboxaldehyde, 5,6,7,8-tetrahydro-9-methoxy-3,5-dimethyl-, (S)- |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-9-methoxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOSVPFUUQJTENT-VIFPVBQESA-N |
| Fcsp3 | 0.4375 |
| Logs | -5.222 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.589 |
| Compound Name | (5S)-9-methoxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.072991715789473 |
| Inchi | InChI=1S/C16H18O3/c1-9-5-4-6-11-13(9)12(7-17)14-10(2)8-19-16(14)15(11)18-3/h7-9H,4-6H2,1-3H3/t9-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC)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