(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 11164455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C15H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNFPVVDVDBOSCD-NLCRKWOCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.617 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.506 |
| Compound Name | (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 366.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.25944939999999966 |
| Inchi | InChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1 |
| Smiles | C=CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients