(3R,4R,5R,7S)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one
PubChem CID: 102496243
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R,5R,7S)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSKFMRHLLSXFBY-PPZCWDAYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.809 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.187 |
| Compound Name | (3R,4R,5R,7S)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5671893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-7(2)13(17)9-6-15(4,19)12-10(16)5-8(3)11(12)14(9)18/h7-9,14,18-19H,5-6H2,1-4H3/t8-,9+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C1[C@@H]([C@@H](C[C@]2(C)O)C(=O)C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients