2,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID: 100998032
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLJIMBOVPMSFMM-PEVLUNPASA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.792 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.402 |
| Compound Name | 2,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.745292942857145 |
| Inchi | InChI=1S/C21H24O14/c1-8(22)30-7-15-17(31-9(2)23)18(32-10(3)24)19(33-11(4)25)21(35-15)34-12-5-13(26)16(20(28)29)14(27)6-12/h5-6,15,17-19,21,26-27H,7H2,1-4H3,(H,28,29)/t15-,17-,18+,19-,21-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C(=C2)O)C(=O)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients