methyl 3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 163091370
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C15H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NULTZDVVDLXXAM-BJIWRROBSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.465 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.106 |
| Compound Name | methyl 3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 360.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8853530000000004 |
| Inchi | InChI=1S/C15H20O10/c1-22-13-7(17)3-6(14(21)23-2)4-8(13)24-15-12(20)11(19)10(18)9(5-16)25-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12-,15-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordyline Neocaledonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tilia Miqueliana (Plant) Rel Props:Source_db:cmaup_ingredients