7-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID: 11968303
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C16H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLSSBWGEYMENGJ-JDFPGYRSSA-N |
| Fcsp3 | 0.9375 |
| Logs | -1.313 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.479 |
| Compound Name | 7-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5660312000000005 |
| Inchi | InChI=1S/C16H26O8/c1-7-2-3-9-8(5-22-15(21)11(7)9)6-23-16-14(20)13(19)12(18)10(4-17)24-16/h7-14,16-20H,2-6H2,1H3/t7?,8?,9?,10-,11?,12-,13+,14-,16+/m1/s1 |
| Smiles | CC1CCC2C1C(=O)OCC2CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients