(3R,3aR,7aR)-3-hydroxy-3,7-dimethyl-2,3a,4,7a-tetrahydro-1H-inden-5-one
PubChem CID: 101888470
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| Compound Synonyms | CHEMBL3343491 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aR,7aR)-3-hydroxy-3,7-dimethyl-2,3a,4,7a-tetrahydro-1H-inden-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C11H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBVDBVCPOLDBAH-HBNTYKKESA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.066 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.041 |
| Compound Name | (3R,3aR,7aR)-3-hydroxy-3,7-dimethyl-2,3a,4,7a-tetrahydro-1H-inden-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3103314 |
| Inchi | InChI=1S/C11H16O2/c1-7-5-8(12)6-10-9(7)3-4-11(10,2)13/h5,9-10,13H,3-4,6H2,1-2H3/t9-,10+,11+/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@H]2[C@H]1CC[C@@]2(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients