(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)peroxyhexanal
PubChem CID: 163038793
Connections displayed (default: 10).
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| Topological Polar Surface Area | 171.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)peroxyhexanal |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQYRHGOEXPNEIB-TUGJPZLJSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.373 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.88 |
| Compound Name | (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)peroxyhexanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5753138129032265 |
| Inchi | InChI=1S/C21H20O10/c1-9-5-11-16(12(23)6-9)21(29)17-10(18(11)26)3-2-4-15(17)31-30-8-14(25)20(28)19(27)13(24)7-22/h2-7,13-14,19-20,23-25,27-28H,8H2,1H3/t13-,14+,19+,20+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OOC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients