[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 10788866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCKMCHMSWVUZES-MIFJXOKWSA-N |
| Fcsp3 | 0.72 |
| Logs | -5.265 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.749 |
| Compound Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| 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 | -4.964153400000001 |
| Inchi | InChI=1S/C25H36O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)CC(C)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