(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11417365
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C18H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVDNTMVDYOVTJS-GEWFAQHHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0750368307692315 |
| Inchi | InChI=1S/C18H26O8/c1-9(7-19)3-4-11-6-12(21)10(2)5-13(11)25-18-17(24)16(23)15(22)14(8-20)26-18/h3,5-6,14-24H,4,7-8H2,1-2H3/b9-3+/t14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)C/C=C(\C)/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients