methyl 2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybenzoate
PubChem CID: 6324880
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C19H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOIVCDCWDFQVRB-IYUSDFNASA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.518 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.629 |
| Compound Name | methyl 2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8621368064516136 |
| Inchi | InChI=1S/C19H26O12/c1-27-16(25)9-4-2-3-5-10(9)30-17-14(23)13(22)12(21)11(31-17)6-28-18-15(24)19(26,7-20)8-29-18/h2-5,11-15,17-18,20-24,26H,6-8H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19?/m1/s1 |
| Smiles | COC(=O)C1=CC=CC=C1O[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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients