[(1S)-5-hydroxy-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
PubChem CID: 22524362
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | LPLWWIHUJXWQSS-QZOCQQPZSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | [(1S)-5-hydroxy-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S)-5-hydroxy-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.8117780000000006 |
| Inchi | InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-12(8-14(24)13(16)6-7-29-21)10-30-20(28)11-4-2-1-3-5-11/h1-8,13-19,21-27H,9-10H2/t13?,14?,15-,16?,17-,18-,19-,21+,22+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2=CC(C3C2[C@@H](OC=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H26O10 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients