(1S,3aR,9aS)-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol
PubChem CID: 102137737
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| Compound Synonyms | CHEMBL3309441 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aR,9aS)-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKTPYRDTLBAVJH-AUSJPIAWSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.02 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.336 |
| Compound Name | (1S,3aR,9aS)-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.085624200000001 |
| Inchi | InChI=1S/C20H22O5/c1-23-18-8-11(3-4-16(18)21)20-15-6-13-7-17(22)19(24-2)9-12(13)5-14(15)10-25-20/h3-4,7-9,14-15,20-22H,5-6,10H2,1-2H3/t14-,15-,20+/m0/s1 |
| Smiles | COC1=C(C=C2C[C@H]3[C@@H](CC2=C1)CO[C@@H]3C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients