(4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobut-3-enyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
PubChem CID: 145950778
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| Compound Synonyms | CHEMBL4173014 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobut-3-enyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JARATYWUMQSVOZ-HUBLWGQQSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.869 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.26 |
| Compound Name | (4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobut-3-enyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5486963999999994 |
| Inchi | InChI=1S/C15H20O3/c1-9(2)13(16)8-15-11(4)5-6-12(15)10(3)7-14(17)18-15/h7,11-12H,1,5-6,8H2,2-4H3/t11-,12-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]1(OC(=O)C=C2C)CC(=O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients