(1R,4R,8S)-1-methyl-7-methylidene-4-propan-2-yl-11-oxabicyclo[6.2.1]undecan-3-one
PubChem CID: 163041439
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,8S)-1-methyl-7-methylidene-4-propan-2-yl-11-oxabicyclo[6.2.1]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POFBBUXEVOLQSV-VHDGCEQUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.594 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.498 |
| Compound Name | (1R,4R,8S)-1-methyl-7-methylidene-4-propan-2-yl-11-oxabicyclo[6.2.1]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.852201 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-6-5-11(3)14-7-8-15(4,17-14)9-13(12)16/h10,12,14H,3,5-9H2,1-2,4H3/t12-,14+,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C)[C@@H]2CC[C@@](O2)(CC1=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients