(4R)-4-hydroxy-4-methyl-2-[(1R)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one
PubChem CID: 22297659
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IAHVMQAYDBMMQB-CABCVRRESA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | (4R)-4-hydroxy-4-methyl-2-[(1R)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-hydroxy-4-methyl-2-[(1R)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.3500018000000003 |
| Inchi | InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15+/m1/s1 |
| Smiles | C[C@]1(CCCC1(C)C)C2=C[C@](C=CC2=O)(C)O |
| Xlogp | 3.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O2 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients