(1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
PubChem CID: 101743543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C16H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBSHFBMEJDATRW-UJWGOUDUSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.82 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.893 |
| Compound Name | (1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 388.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.46231500000000075 |
| Inchi | InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-5,8,10-12,15-20H,1-3H2,(H,21,22)(H,23,24)/t5?,8-,10-,11+,12-,15+,16+/m1/s1 |
| Smiles | C1CC(=C2C1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erinus Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients