(1aS,3aR,4S,5S,5'R,7aR,7bR)-5'-(furan-3-yl)-5,7a,7b-trimethylspiro[1a,2,3,3a,5,6-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-2',7-dione
PubChem CID: 101356864
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 69.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1aS,3aR,4S,5S,5'R,7aR,7bR)-5'-(furan-3-yl)-5,7a,7b-trimethylspiro[1a,2,3,3a,5,6-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-2',7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFHYOYGCHODDKI-RFDBMKLPSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.852 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.446 |
| Compound Name | (1aS,3aR,4S,5S,5'R,7aR,7bR)-5'-(furan-3-yl)-5,7a,7b-trimethylspiro[1a,2,3,3a,5,6-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-2',7-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.292123400000001 |
| Inchi | InChI=1S/C20H24O5/c1-11-8-15(21)18(2)14(4-5-16-19(18,3)25-16)20(11)9-13(24-17(20)22)12-6-7-23-10-12/h6-7,10-11,13-14,16H,4-5,8-9H2,1-3H3/t11-,13+,14+,16-,18-,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@]2([C@H]([C@]13C[C@@H](OC3=O)C4=COC=C4)CC[C@H]5[C@@]2(O5)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients