[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate
PubChem CID: 102164089
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H32O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHBVTYRWBZHRFL-KTBBFHANSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.611 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.039 |
| Compound Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.197 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.538908400000001 |
| Inchi | InChI=1S/C24H32O5S/c1-7-14(2)21(26)20-19-17(29-18(25)10-11-30-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7-/t15-,17-,19+,20-,23+,24-/m0/s1 |
| Smiles | C/C=C(/C)\C(=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\SC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients