(4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID: 145987134
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| Compound Synonyms | CHEMBL4291274 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGDQQZUIBMCIHH-PSOPSSQASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.827 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.829 |
| Compound Name | (4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9561018 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C2=CC(=O)C(=C(C)C)C[C@]12C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients