[(4S,4aR,5R,6S)-3,4a,5-trimethyl-6-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101600015
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5R,6S)-3,4a,5-trimethyl-6-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZMNTPPTNJJVRX-WEDATODHSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.403 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.987 |
| Compound Name | [(4S,4aR,5R,6S)-3,4a,5-trimethyl-6-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.299921733333335 |
| Inchi | InChI=1S/C24H28O6/c1-8-13(4)23(27)30-21-18-14(5)11-28-20(18)19(25)16-9-10-17(15(6)24(16,21)7)29-22(26)12(2)3/h8-9,11,15,17,21H,2,10H2,1,3-7H3/b13-8-/t15-,17-,21+,24+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)C3=CC[C@@H]([C@@H]([C@@]13C)C)OC(=O)C(=C)C)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients