(2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5320926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMHLYTXIYLHDKU-SOVHRIKKSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.153 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.362 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4894746000000003 |
| Inchi | InChI=1S/C18H24O7/c1-8-3-4-10-11(5-8)14(20)9(2)6-12(10)24-18-17(23)16(22)15(21)13(7-19)25-18/h3,6,13,15-23H,4-5,7H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=CCC2=C(C=C(C(=C2C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Reineckea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients