2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-(acetyloxymethyl)-6-ethenyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate
PubChem CID: 162975489
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-(acetyloxymethyl)-6-ethenyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QETMYTMLGOYCEH-KWLWEVDOSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.836 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.303 |
| Compound Name | 2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-(acetyloxymethyl)-6-ethenyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1740722000000012 |
| Inchi | InChI=1S/C21H26O8/c1-7-21(10-27-14(5)23)8-16(28-15(6)24)17-12(3)20(25)29-19(17)18(21)11(2)9-26-13(4)22/h7,16-19H,1-3,8-10H2,4-6H3/t16-,17+,18+,19-,21+/m0/s1 |
| Smiles | CC(=O)OCC(=C)[C@@H]1[C@@H]2[C@@H]([C@H](C[C@@]1(COC(=O)C)C=C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients