(6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one
PubChem CID: 14108777
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| Compound Synonyms | 61661-47-0, DTXSID00555964, (6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one, (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one, (6R)-1,5,5,9-Tetramethylspiro(5.5)undeca-1,8-dien-3-one, (6R)-1,5,5,9-tetramethylspiro(5.5)undeca-1,9-dien-3-one, DTXCID30506747 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNJATGMAHZJTNR-OAHLLOKOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.594 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.232 |
| Compound Name | (6R)-1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.115208 |
| Inchi | InChI=1S/C15H22O/c1-11-5-7-15(8-6-11)12(2)9-13(16)10-14(15,3)4/h5,9H,6-8,10H2,1-4H3/t15-/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C |
| Nring | 2.0 |
| 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