[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
PubChem CID: 637285
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNEVSNMXAPYPNG-OLAFXDAZSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.816 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.82 |
| Compound Name | [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.773900200000001 |
| Inchi | InChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@H](C[C@@H]3[C@@]1(C)C[C@H](C4=COC=C4)O)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients