[(2R,4aS,8S,8aR)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
PubChem CID: 162645152
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4740362 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4aS,8S,8aR)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WURVHQYPIFSXKQ-RPUPUWCGSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.863 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.821 |
| Compound Name | [(2R,4aS,8S,8aR)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.123394437037037 |
| Inchi | InChI=1S/C22H30O5/c1-13-16(7-6-15-9-11-26-12-15)22(5)10-8-17(27-14(2)23)21(3,4)20(22)19(25)18(13)24/h9,11-12,17,19-20,25H,6-8,10H2,1-5H3/t17-,19-,20+,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=COC=C3 |
| 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