2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate
PubChem CID: 162969103
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUQNMMVGPBWPCJ-WAXPSYRMSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.54 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.254 |
| Compound Name | 2-[(3aR,4S,6R,7S,7aR)-4-acetyloxy-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6800428000000003 |
| Inchi | InChI=1S/C19H24O7/c1-6-19(9-20)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-24-12(4)21/h6,14-17,20H,1-3,7-9H2,4-5H3/t14-,15+,16+,17-,19+/m0/s1 |
| Smiles | CC(=O)OCC(=C)[C@@H]1[C@@H]2[C@@H]([C@H](C[C@@]1(CO)C=C)OC(=O)C)C(=C)C(=O)O2 |
| 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