4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID: 101542784
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMJZBBKFFDVLLB-HXPMCKFVSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.171 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.071 |
| Compound Name | 4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.019823400000001 |
| Inchi | InChI=1S/C20H24O5/c1-12-15-9-13(5-4-8-21)10-18(24-3)20(15)25-19(12)14-6-7-16(22)17(11-14)23-2/h6-7,9-12,19,21-22H,4-5,8H2,1-3H3/t12-,19+/m0/s1 |
| Smiles | C[C@@H]1[C@@H](OC2=C1C=C(C=C2OC)CCCO)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients