(1R,2R,6R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
PubChem CID: 11723175
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,6R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GWSYJSBQYQWLDU-KHVCZTDOSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.011 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.101 |
| Compound Name | (1R,2R,6R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.44870456521739 |
| Inchi | InChI=1S/C20H26O3/c1-14-4-7-17-19(2)9-3-10-20(17,18(21)23-13-19)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17H,1,3-7,9-10,13H2,2H3/t16-,17-,19?,20-/m1/s1 |
| Smiles | CC12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CCC4=COC=C4)C(=O)OC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Potamogeton Natans (Plant) Rel Props:Source_db:cmaup_ingredients