(6S,7R,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
PubChem CID: 163195461
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 | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,7R,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOTWCVLUMOQAFC-IUCJUJGWSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.08 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.265 |
| Compound Name | (6S,7R,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.82050536521739 |
| Inchi | InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m0/s1 |
| Smiles | C[C@H]1CCC2=C(/C=C\C=C\[C@]1(C)CCC3=COC=C3)C(=O)OC2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Micromeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Muraltia Heisteria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peperomia Villipetiola (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pouteria Sapota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Selaginella Apoda (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senecio Microglossus (Plant) Rel Props:Source_db:cmaup_ingredients