(6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 5318742
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARFBOYDNJXQGTO-RCEPNBATSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.875 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.505 |
| Compound Name | (6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3947242000000006 |
| Inchi | InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16?,17?,19?,20?/m1/s1 |
| Smiles | C[C@@H]1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients