(2S,3R)-3-(hydroxymethyl)-2-[4-(3-hydroxypropyl)-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-ol
PubChem CID: 70698092
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| Compound Synonyms | LAWSONICIN, CHEBI:69591, Q27137933 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-(hydroxymethyl)-2-[4-(3-hydroxypropyl)-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTWUHAOZSGPUHQ-MGPUTAFESA-N |
| Fcsp3 | 0.4 |
| Logs | -3.632 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.414 |
| Compound Name | (2S,3R)-3-(hydroxymethyl)-2-[4-(3-hydroxypropyl)-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2644556615384626 |
| Inchi | InChI=1S/C20H24O6/c1-24-17-8-13(6-5-12(17)4-3-7-21)20-15(11-22)14-9-16(23)19(25-2)10-18(14)26-20/h5-6,8-10,15,20-23H,3-4,7,11H2,1-2H3/t15-,20+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=CC(=C(C=C3O2)OC)O)CO)CCCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients