[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 10549952
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICWOSXWEMHFBGY-XWLLQEJUSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.858 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.954 |
| Compound Name | [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.804586000000001 |
| Inchi | InChI=1S/C24H34O6/c1-8-14(4)21(26)30-19-18-17(29-20(25)13(2)3)10-9-15(5)23(18,7)12-24(19)16(6)11-28-22(24)27/h8,13,15,17-19H,6,9-12H2,1-5,7H3/b14-8-/t15-,17-,18+,19+,23+,24+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@@]13C(=C)COC3=O)C)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients