3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 16115033
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| Compound Synonyms | CHEMBL4751601 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNWXVJHFKNLQQH-NLUHLKNCSA-N |
| Fcsp3 | 0.75 |
| Logs | 0.347 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.662 |
| Compound Name | 3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.097027199999999 |
| Inchi | InChI=1S/C20H30O4/c1-12-6-5-7-16-19(12,3)9-8-13(2)20(16,4)11-15(21)14-10-17(22)24-18(14)23/h6,10,13,15-16,18,21,23H,5,7-9,11H2,1-4H3/t13-,15+,16+,18?,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3O)O)CCC=C2C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients