(3S)-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 71460591
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| Compound Synonyms | CHEMBL2164953 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZQMYGXXRCCZIX-FGSPNWDHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.46 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.182 |
| Compound Name | (3S)-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.217932666666667 |
| Inchi | InChI=1S/C21H26O9/c1-9-4-12(23)11-5-10-6-16(21(2,3)30-13(10)7-14(11)27-9)29-20-19(26)18(25)17(24)15(8-22)28-20/h4-5,7,15-20,22,24-26H,6,8H2,1-3H3/t15-,16+,17-,18+,19-,20+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C3C(=C2)C[C@@H](C(O3)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients