(1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane]
PubChem CID: 163045047
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane] |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMPVLUJGPTUPRM-ATGSNQNLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.76 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.901 |
| Compound Name | (1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane] |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.911627042105263 |
| Inchi | InChI=1S/C15H20O4/c1-11-7-14(17-8-11)10-13(2)4-5-15(18-13,19-14)12-3-6-16-9-12/h3,6,9,11H,4-5,7-8,10H2,1-2H3/t11-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1C[C@]2(C[C@]3(CC[C@](O3)(O2)C4=COC=C4)C)OC1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients