[(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101596882
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSSZMBALEANRPG-RHRVENRLSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.338 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.873 |
| Compound Name | [(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.130323400000001 |
| Inchi | InChI=1S/C20H24O5/c1-6-10(2)19(23)25-18-15-11(3)9-24-17(15)16(22)13-7-8-14(21)12(4)20(13,18)5/h6-7,9,12,14,18,21H,8H2,1-5H3/b10-6-/t12-,14-,18+,20+/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)O)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