[(2R,4aS,8S,8aR)-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
PubChem CID: 162672476
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| Compound Synonyms | CHEMBL4794228 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4aS,8S,8aR)-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYZBSPJTVYMZJR-NSAZKJPHSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.307 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.201 |
| Compound Name | [(2R,4aS,8S,8aR)-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6067512000000006 |
| Inchi | InChI=1S/C22H30O6/c1-12-15(7-6-14-9-11-27-20(14)26)22(5)10-8-16(28-13(2)23)21(3,4)19(22)18(25)17(12)24/h9,16,18-19,25H,6-8,10-11H2,1-5H3/t16-,18-,19+,22-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@H](C([C@@H]2[C@@H](C1=O)O)(C)C)OC(=O)C)C)CCC3=CCOC3=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients