8-Methoxygoniodiol
PubChem CID: 637248
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| Compound Synonyms | 8-Methoxygoniodiol, (6R,7R,8R)-8-Methoxygoniodiol, (2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one, 6-(1-Hydroxy-2-methoxy-2-phenyl-ethyl)-5,6-dihydro-pyran-2-one, 2H-pyran-2-one, 5,6-dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-, (6R)-, rel-(6R)-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one, (2R)-2-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-2,3-dihydropyran-6-one, 2H-pyran-2-one, 5,6-dihydro-6-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-, (6R)-, rel-(6R)-6-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-5,6-dihydro-2H-pyran-2-one, (6R)-5,6-Dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2H-pyran-2-one (ACI), D-threo-Hept-2-enonic acid, 2,3,4-trideoxy-7-O-methyl-7-C-phenyl-, d-lactone, (7R)- (9CI), (+)-8-Methoxygoniodiol, 8-Methoxygoniodiol |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGXADNXQFFRXMG-KWCYVHTRSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.099 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.65 |
| Compound Name | 8-Methoxygoniodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3132902666666664 |
| Inchi | InChI=1S/C14H16O4/c1-17-14(10-6-3-2-4-7-10)13(16)11-8-5-9-12(15)18-11/h2-7,9,11,13-14,16H,8H2,1H3/t11-,13+,14-/m1/s1 |
| Smiles | CO[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients