methyl 4-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
PubChem CID: 21575197
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 4-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C21H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAHZFAAXVJFWQX-HUGBWCBVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.972 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.39 |
| Compound Name | methyl 4-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1415278352941192 |
| Inchi | InChI=1S/C21H30O13/c1-8-4-9(29-2)5-11(13(8)19(28)30-3)33-21-18(27)16(25)15(24)12(34-21)7-32-20-17(26)14(23)10(22)6-31-20/h4-5,10,12,14-18,20-27H,6-7H2,1-3H3/t10-,12-,14+,15-,16+,17-,18-,20+,21-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients