[(5S)-3-(acetyloxymethyl)-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 163185172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-3-(acetyloxymethyl)-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGIPTKYNICIYKL-BLXFFLACSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.541 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.299 |
| Compound Name | [(5S)-3-(acetyloxymethyl)-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.909975372413793 |
| Inchi | InChI=1S/C23H28O6/c1-6-13(2)23(25)29-12-18-19-14(3)8-7-9-17(19)21(26-5)22-20(18)16(11-28-22)10-27-15(4)24/h6,11,14H,7-10,12H2,1-5H3/b13-6+/t14-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OCC1=C2C(=COC2=C(C3=C1[C@H](CCC3)C)OC)COC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients