2,3a(2)-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-, (2R,5S)-
PubChem CID: 162914550
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| Compound Synonyms | DTXSID101130176, 2,3a(2)-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-, (2R,5S)-, 92541-62-3 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[[(2S,5R)-5-(furan-3-yl)-2-methyloxolan-2-yl]methyl]-4-methylfuran |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMSPQIDVRZANSJ-CABCVRRESA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.532 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.601 |
| Compound Name | 2,3a(2)-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-, (2R,5S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3631083111111115 |
| Inchi | InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3/t14-,15+/m1/s1 |
| Smiles | CC1=COC(=C1)C[C@@]2(CC[C@@H](O2)C3=COC=C3)C |
| Nring | 3.0 |
| 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