5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-, trans-
PubChem CID: 101663167
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| Compound Synonyms | DTXSID101115948, 100663-36-3, 5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-, trans- |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGGSDUVYXCMYHX-BTDLBPIBSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.085 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.871 |
| Compound Name | 5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-, trans- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.69387635652174 |
| Inchi | InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-14(20)15(8-12)21-2/h4-10,17,20H,1-3H3/t10-,17-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients