(1R,5S,7R,8S)-8-chloro-2,2,5,8-tetramethyl-6-oxatricyclo[5.3.1.01,5]undec-3-ene-3-carbaldehyde
PubChem CID: 11086786
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 | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,7R,8S)-8-chloro-2,2,5,8-tetramethyl-6-oxatricyclo[5.3.1.01,5]undec-3-ene-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H21ClO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFIOMRPWJXWTDM-UQOMUDLDSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.472 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.241 |
| Compound Name | (1R,5S,7R,8S)-8-chloro-2,2,5,8-tetramethyl-6-oxatricyclo[5.3.1.01,5]undec-3-ene-3-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.78 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1351608 |
| Inchi | InChI=1S/C15H21ClO2/c1-12(2)10(9-17)7-14(4)15(12)6-5-13(3,16)11(8-15)18-14/h7,9,11H,5-6,8H2,1-4H3/t11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]23C[C@H]1O[C@]2(C=C(C3(C)C)C=O)C)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients