(6aS,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID: 162917186
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aS,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NLSPLEIAOWRBOI-OBZTVWKBSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.931 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.303 |
| Compound Name | (6aS,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.757505365217391 |
| Inchi | InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@]23COC(=O)C2=CC=C[C@H]3[C@]1(C)CCC4=COC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crepis Pygmaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Micromeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Muraltia Heisteria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Peperomia Villipetiola (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pouteria Sapota (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Selaginella Apoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Microglossus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Siphocampylus Foliosus (Plant) Rel Props:Source_db:cmaup_ingredients