1-[(3R)-3-hydroxy-3-methyl-7-propan-2-yl-1,2-dihydroinden-5-yl]ethanone
PubChem CID: 163045494
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(3R)-3-hydroxy-3-methyl-7-propan-2-yl-1,2-dihydroinden-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMVDVUGKEIJAKJ-OAHLLOKOSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.713 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.38 |
| Compound Name | 1-[(3R)-3-hydroxy-3-methyl-7-propan-2-yl-1,2-dihydroinden-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.959379070588235 |
| Inchi | InChI=1S/C15H20O2/c1-9(2)13-7-11(10(3)16)8-14-12(13)5-6-15(14,4)17/h7-9,17H,5-6H2,1-4H3/t15-/m1/s1 |
| Smiles | CC(C)C1=C2CC[C@@](C2=CC(=C1)C(=O)C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients