(1R,4S,5R,6S,8S)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid
PubChem CID: 162863292
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5R,6S,8S)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNNJQADRYQOWDM-LPWIECGZSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.053 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.363 |
| Compound Name | (1R,4S,5R,6S,8S)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.248395466666667 |
| Inchi | InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]23CO[C@@H](C[C@H]2[C@]1(C)CCC4=COC=C4)C=C3C(=O)O |
| Nring | 5.0 |
| 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