(2S,3R,4S,5S,6R)-2-[4-(1,3-dihydroxypropan-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-(1,3-dihydroxypropan-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C16H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAQRKKHRLWWZGG-IBEHDNSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.735 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.19 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-(1,3-dihydroxypropan-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3030258000000005 |
| Inchi | InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(CO)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients