(6aR,7S,8S,9R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one
PubChem CID: 162990923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,7S,8S,9R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DABNHTIHCPBNAM-LSQGVVCQSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.831 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.709 |
| Compound Name | (6aR,7S,8S,9R,10aS)-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0529226000000005 |
| Inchi | InChI=1S/C20H26O5/c1-12-15(21)9-20-14(17(23)11-25-20)4-3-5-18(20)19(12,2)8-16(22)13-6-7-24-10-13/h4,6-7,10,12,15-16,18,21-22H,3,5,8-9,11H2,1-2H3/t12-,15-,16-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@]23[C@@H]([C@@]1(C)C[C@H](C4=COC=C4)O)CCC=C2C(=O)CO3)O |
| 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