(1r,3Ar,4s,9ar)-1,7-dimethoxy-4-(4'-hydroxy-3'-methoxyphenyl)-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-6-ol
PubChem CID: 14009036
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| Compound Synonyms | CHEMBL4212907, (1r,3ar,4s,9ar)-1,7-dimethoxy-4-(4'-hydroxy-3'-methoxyphenyl)-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-6-ol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWKVHHWFBTXMHU-UGCQDJOBSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.129 |
| Compound Name | (1r,3Ar,4s,9ar)-1,7-dimethoxy-4-(4'-hydroxy-3'-methoxyphenyl)-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.14167428888889 |
| Inchi | InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients