[(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)-1-hydroxyethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID: 11361759
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)-1-hydroxyethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTZLZYIULJKFLH-AUQFEKIDSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.562 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.445 |
| Compound Name | [(1S,4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)-1-hydroxyethyl]-1-hydroxy-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6650312068965523 |
| Inchi | InChI=1S/C22H30O7/c1-13-8-18(26)22(12-28-14(2)23)19(16(24)4-6-21(22)11-29-21)20(13,3)17(25)9-15-5-7-27-10-15/h5,7,10,13,16-17,19,24-25H,4,6,8-9,11-12H2,1-3H3/t13-,16+,17?,19-,20-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)C(CC3=COC=C3)O)[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