(6aR,7S,8R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one
PubChem CID: 162871661
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aR,7S,8R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBOFJSAGWGKOPP-VNNQNFERSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.127 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.627 |
| Compound Name | (6aR,7S,8R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5709954666666675 |
| Inchi | InChI=1S/C20H26O4/c1-13-6-8-20-15(17(22)12-24-20)4-3-5-18(20)19(13,2)10-16(21)14-7-9-23-11-14/h4,7,9,11,13,16,18,21H,3,5-6,8,10,12H2,1-2H3/t13-,16-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23[C@@H]([C@@]1(C)C[C@H](C4=COC=C4)O)CCC=C2C(=O)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients