4-[(1E)-2-[(1R,2R,3S,4R,4aR,8aS)-3,4-Bis(acetyloxy)-1,2,3,4,4a,7,8,8a-octahydro-2-hydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl]ethenyl]-2(5H)-furanone
PubChem CID: 122177464
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| Compound Synonyms | CHEMBL3577093, DTXSID101100323, 1015776-94-9, 4-[(1E)-2-[(1R,2R,3S,4R,4aR,8aS)-3,4-Bis(acetyloxy)-1,2,3,4,4a,7,8,8a-octahydro-2-hydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl]ethenyl]-2(5H)-furanone |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQWPROISONEVNZ-GIOJCLGXSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.16 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.631 |
| Compound Name | 4-[(1E)-2-[(1R,2R,3S,4R,4aR,8aS)-3,4-Bis(acetyloxy)-1,2,3,4,4a,7,8,8a-octahydro-2-hydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl]ethenyl]-2(5H)-furanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.681680600000001 |
| Inchi | InChI=1S/C24H32O7/c1-14-8-7-9-18-22(4,11-10-17-12-19(27)29-13-17)24(6,28)21(31-16(3)26)20(23(14,18)5)30-15(2)25/h8,10-12,18,20-21,28H,7,9,13H2,1-6H3/b11-10+/t18-,20+,21+,22-,23+,24+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients