(1R,2S,5R,8S)-1-methoxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-one
PubChem CID: 163024219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R,8S)-1-methoxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CURBMEXSVAURNA-GUYJKWIASA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.2 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.244 |
| Compound Name | (1R,2S,5R,8S)-1-methoxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2352684 |
| Inchi | InChI=1S/C16H26O2/c1-14(2)9-12-11(14)5-7-15(3)10-16(12,18-4)8-6-13(15)17/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C1)(CCC2=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients