(4S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 21577028
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C16H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTXYTEQMJMZIBS-YARPKSRZSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.774 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.117 |
| Compound Name | (4S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 340.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2818336000000001 |
| Inchi | InChI=1S/C16H20O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-3,10-11,13-17,19-22H,4-6H2/t10-,11+,13+,14-,15+,16+/m0/s1 |
| Smiles | C1CC(=O)C2=C([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CC=C2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients