[(4R,4aR,5S,7S,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 162847360
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aR,5S,7S,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPIBUIPAAPHGEN-NHXGJHPPSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.208 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.848 |
| Compound Name | [(4R,4aR,5S,7S,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.283753400000002 |
| Inchi | InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19+,20-,23-,24-,25-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients