(1S,6R,8R,9S)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one
PubChem CID: 163019531
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 | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6R,8R,9S)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H23ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDZAVQHKUNPCET-MYPMTAMASA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.265 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.554 |
| Compound Name | (1S,6R,8R,9S)-9-chloro-2,2,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodecan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.79 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1695599999999997 |
| Inchi | InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3/t11-,13+,14+,15-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C[C@@H]1Cl)[C@](O2)(CC(=O)CC3(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients