[(E)-2-[(1R,2R,3S,5S,6S)-6-(2-methoxypropan-2-yl)-1,5'-dimethyl-2',4-dioxospiro[bicyclo[3.3.1]nonane-3,3'-furan]-2-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 163022683
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1R,2R,3S,5S,6S)-6-(2-methoxypropan-2-yl)-1,5'-dimethyl-2',4-dioxospiro[bicyclo[3.3.1]nonane-3,3'-furan]-2-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYGMLBRNOYTRCU-PNOAEBLFSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.108 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.062 |
| Compound Name | [(E)-2-[(1R,2R,3S,5S,6S)-6-(2-methoxypropan-2-yl)-1,5'-dimethyl-2',4-dioxospiro[bicyclo[3.3.1]nonane-3,3'-furan]-2-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.860154200000001 |
| Inchi | InChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1 |
| Smiles | CC1=C[C@]2([C@@H]([C@@]3(CC[C@@H]([C@H](C3)C2=O)C(C)(C)OC)C)/C=C/OC(=O)C=C(C)C)C(=O)O1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients