[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-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: 102164090
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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 | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-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 | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H32O5S |
| Prediction Swissadme | 1.0 |
| Inchi Key | AERKAIVEEHWRCG-VUSNCIPOSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.755 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.92 |
| Compound Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-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 | 1.0 |
| 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 | 1.0 |
| Esol | -4.696408400000001 |
| Inchi | InChI=1S/C24H32O5S/c1-14(2)11-17(25)20-21-18(29-19(26)9-10-30-6)8-7-15(3)23(21,5)13-24(20)16(4)12-28-22(24)27/h9-11,15,18,20-21H,4,7-8,12-13H2,1-3,5-6H3/b10-9-/t15-,18-,20+,21+,23+,24-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@@]3([C@@H]2C(=O)C=C(C)C)C(=C)COC3=O)C)OC(=O)/C=C\SC |
| 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