(3aR,5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
PubChem CID: 45033627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOZUIVKIXLXTEP-IHVFERRUSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.96 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.918 |
| Compound Name | (3aR,5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.755048037037038 |
| Inchi | InChI=1S/C20H24O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,8,10,12-16,21-22H,4-7,9H2,1H3/t10-,12-,13+,14+,15-,16-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]23COC(=O)[C@@H]2C[C@H](C[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dichrocephala Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients