(1R,5R,6R,7R)-5-methoxy-7-(3-methoxy-4-methylphenyl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID: 163058307
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,6R,7R)-5-methoxy-7-(3-methoxy-4-methylphenyl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVSXXIMSXZTQPO-FBRVAALWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.604 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.049 |
| Compound Name | (1R,5R,6R,7R)-5-methoxy-7-(3-methoxy-4-methylphenyl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.166997800000001 |
| Inchi | InChI=1S/C21H24O4/c1-6-7-15-11-21(25-5)13(3)17(18(19(15)22)20(21)23)14-9-8-12(2)16(10-14)24-4/h6,8-11,13,17-18H,1,7H2,2-5H3/t13-,17+,18-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients