4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl I(2)-glucopyranoside
PubChem CID: 73171
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| Compound Synonyms | DTXSID201023811, 4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl I(2)-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C16H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFLMUHDGSQZDOW-IBEHDNSVSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.04 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.383 |
| Compound Name | 4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl I(2)-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.9451328000000003 |
| Inchi | InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=CCO)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 Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients