[(2R,4aR)-8-hydroxy-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
PubChem CID: 162657342
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| Compound Synonyms | CHEMBL4758076 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,4aR)-8-hydroxy-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYXIJIPKTNTCEK-COSJYDARSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.479 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.044 |
| Compound Name | [(2R,4aR)-8-hydroxy-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8404132000000013 |
| Inchi | InChI=1S/C23H30O7/c1-12-15(8-7-14-11-17(28-6)30-21(14)27)23(5)10-9-16(29-13(2)24)22(3,4)20(23)19(26)18(12)25/h11,16-17,26H,7-10H2,1-6H3/t16-,17?,23-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@H](C(C2=C(C1=O)O)(C)C)OC(=O)C)C)CCC3=CC(OC3=O)OC |
| 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