(-)-Episyringaresinol
PubChem CID: 101663451
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| Compound Synonyms | (-)-Episyringaresinol, 6216-82-6, DTXSID401314759, AKOS040762648, (3aalpha,6aalpha)-1alpha,4alpha-Bis(3,5-dimethoxy-4-hydroxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOWMJRJXZMEZLD-SRLQQUAWSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.967 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.576 |
| Compound Name | (-)-Episyringaresinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7392404000000012 |
| Inchi | InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all