[(3S,3aR,4S,6R,7S,7aR)-6-ethenyl-6-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-3-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] acetate
PubChem CID: 163026063
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aR,4S,6R,7S,7aR)-6-ethenyl-6-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-3-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSZSQEMQQWSUGG-ANCINPQNSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.859 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.927 |
| Compound Name | [(3S,3aR,4S,6R,7S,7aR)-6-ethenyl-6-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-3-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2741126000000005 |
| Inchi | InChI=1S/C17H24O6/c1-5-17(8-19)6-12(22-11(4)20)13-10(3)16(21)23-15(13)14(17)9(2)7-18/h5,10,12-15,18-19H,1-2,6-8H2,3-4H3/t10-,12-,13+,14+,15-,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]([C@H]2OC1=O)C(=C)CO)(CO)C=C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients