(6aS,7R,8R,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
PubChem CID: 162974557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aS,7R,8R,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEZDHJNAPGALTA-KFDCXSRWSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.261 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.143 |
| Compound Name | (6aS,7R,8R,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9222164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-18(7-6-12-8-16(22)25-10-12)14-5-3-4-13-17(23)26-11-20(13,14)9-15(21)19(18,2)24/h4,12,14,24H,3,5-11H2,1-2H3/t12-,14-,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1([C@H]2CCC=C3[C@@]2(CC(=O)[C@]1(C)O)COC3=O)CC[C@@H]4CC(=O)OC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients