(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID: 102117084
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| Compound Synonyms | CHEMBL3951391 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMPUHRROBOWDAU-XAAFQQQXSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -6.525 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.446 |
| Compound Name | (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.308630861538463 |
| Inchi | InChI=1S/C21H22O5/c1-11-4-13-5-16-17(24-9-23-16)8-15(13)20(12(11)2)14-6-18(22-3)21-19(7-14)25-10-26-21/h5-8,11-12,20H,4,9-10H2,1-3H3/t11-,12+,20-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@H]([C@H]1C)C4=CC5=C(C(=C4)OC)OCO5)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients