[(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate
PubChem CID: 162930686
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOZNVFKYBMWRIK-WAXPSYRMSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.686 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.028 |
| Compound Name | [(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5919436000000005 |
| Inchi | InChI=1S/C19H22O7/c1-6-19(9-24-12(4)21)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-20/h6,8,14-17H,1-3,7,9H2,4-5H3/t14-,15+,16+,17-,19+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(C[C@@H]([C@@H]2[C@@H]([C@H]1C(=C)C=O)OC(=O)C2=C)OC(=O)C)C=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