3-[(1S)-2-[(1S,3aR,4S,5R,7aR)-1,4,5,7a-tetramethyl-2-oxo-1,3,3a,5,6,7-hexahydroinden-4-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 162644864
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| Compound Synonyms | CHEMBL4739948 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S)-2-[(1S,3aR,4S,5R,7aR)-1,4,5,7a-tetramethyl-2-oxo-1,3,3a,5,6,7-hexahydroinden-4-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C19H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLCDHQJRRGZXON-SWWOYUJOSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3-[(1S)-2-[(1S,3aR,4S,5R,7aR)-1,4,5,7a-tetramethyl-2-oxo-1,3,3a,5,6,7-hexahydroinden-4-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 336.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3091536 |
| Inchi | InChI=1S/C19H28O5/c1-10-5-6-18(3)11(2)13(20)8-15(18)19(10,4)9-14(21)12-7-16(22)24-17(12)23/h7,10-11,14-15,17,21,23H,5-6,8-9H2,1-4H3/t10-,11-,14+,15+,17?,18+,19+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@H](C(=O)C[C@@H]2[C@@]1(C)C[C@@H](C3=CC(=O)OC3O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients