Ipomoeamarone
PubChem CID: 442379
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| Compound Synonyms | Ipomoeamarone, (+)-Ngaione, 494-23-5, (+)-Ipomeamarone, 1-[(2S,5R)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one, YMF39VPK7M, NSC-256944, CHEBI:5955, DTXSID701135962, GLXC-27643, C09689, Q27106942, 2-Pentanone, 4-methyl-1-[(2R,5S)-2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl]-, 4-Methyl-1-[(2R,5S)-2,3,4,5-tetrahydro-5-methyl[2,3a(2)-bifuran]-5-yl]-2-pentanone |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,5R)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOFDWNOSFDVCDF-CABCVRRESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.765 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.402 |
| Compound Name | Ipomoeamarone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.735551155555555 |
| Inchi | InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1 |
| Smiles | CC(C)CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Guazuma Ulmifolia (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all