(5S,6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
PubChem CID: 162974871
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHDZAIUNUWQDAP-AVMXOUIHSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.97 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.935 |
| Compound Name | (5S,6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3554234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-12-16(22)9-20-11-25-18(23)15(20)7-14(21)8-17(20)19(12,2)5-3-13-4-6-24-10-13/h4,6-7,10,12,14,17,21H,3,5,8-9,11H2,1-2H3/t12-,14-,17-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@]23COC(=O)C2=C[C@H](C[C@@H]3[C@@]1(C)CCC4=COC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients