5-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID: 5320440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLTBEOWDOXBOEW-QTKWWIFASA-N |
| Fcsp3 | 0.8 |
| Logs | -0.858 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.311 |
| Compound Name | 5-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 346.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.23904159999999924 |
| Inchi | InChI=1S/C15H22O9/c16-3-6-1-9-7(2-11(18)23-9)8(6)5-22-15-14(21)13(20)12(19)10(4-17)24-15/h1,7-10,12-17,19-21H,2-5H2/t7?,8?,9?,10-,12-,13+,14-,15-/m1/s1 |
| Smiles | C1C2C(C=C(C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kerria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients