[(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID: 15450013
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| Compound Synonyms | MEGxp0_000320, ACon0_000190 |
|---|---|
| Topological Polar Surface Area | 89.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WANDVJULGULKJH-DSEUMGGYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.79 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.536 |
| Compound Name | [(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3011940571428577 |
| Inchi | InChI=1S/C22H30O6/c1-14-10-18(25)22(13-27-15(2)23)19(17(24)5-8-21(22)12-28-21)20(14,3)7-4-16-6-9-26-11-16/h6,9,11,14,17,19,24H,4-5,7-8,10,12-13H2,1-3H3/t14-,17+,19-,20+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)[C@H](CC[C@]24CO4)O)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Fruticans (Plant) Rel Props:Source_db:cmaup_ingredients