4,5-diacetyloxy-2-methoxy-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
PubChem CID: 163024083
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4,5-diacetyloxy-2-methoxy-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C26H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYLJPRYWMSIMRQ-LTWLMLOISA-N |
| Fcsp3 | 0.5 |
| Logs | -3.044 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.397 |
| Compound Name | 4,5-diacetyloxy-2-methoxy-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.732776285714288 |
| Inchi | InChI=1S/C26H30O16/c1-10(27)36-9-18-22(39-13(4)30)24(40-14(5)31)25(41-15(6)32)23(42-18)19-20(35-7)16(26(33)34)8-17(37-11(2)28)21(19)38-12(3)29/h8,18,22-25H,9H2,1-7H3,(H,33,34)/t18-,22-,23-,24+,25+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C2=C(C(=CC(=C2OC(=O)C)OC(=O)C)C(=O)O)OC)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 Galipea Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients