(2R,3R,4R,5R,6R)-2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 163041124
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C19H26Cl2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPPPHLGODNLFAD-HFDMOBQHSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.756 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.23 |
| Compound Name | (2R,3R,4R,5R,6R)-2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 501.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.360284400000001 |
| Inchi | InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3/t10-,13+,14-,15-,16+,17+,18-,19-/m1/s1 |
| Smiles | CC1=C(C(=CC(=C1Cl)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)OC)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients