4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid
PubChem CID: 100998033
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUMGUBGOMIWXTN-OAIGWWADSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.162 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.09 |
| Compound Name | 4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6961564000000013 |
| Inchi | InChI=1S/C19H22O13/c1-7(20)28-6-13-16(29-8(2)21)17(30-9(3)22)15(25)19(32-13)31-10-4-11(23)14(18(26)27)12(24)5-10/h4-5,13,15-17,19,23-25H,6H2,1-3H3,(H,26,27)/t13-,15-,16-,17-,19-/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)O)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