(2R,3R,4S,5S,6R)-2-[[(4S,6S,7R)-5-chloro-4,6-dihydroxy-2,3-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24884124
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(4S,6S,7R)-5-chloro-4,6-dihydroxy-2,3-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C15H23ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTVSKPTWBQUBTJ-MBUQVJOVSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.11 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.196 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(4S,6S,7R)-5-chloro-4,6-dihydroxy-2,3-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.098 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 398.79 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7726104000000007 |
| Inchi | InChI=1S/C15H23ClO10/c16-13-9(18)5-1-4-2-6(8(5)15(13,22)26-25-4)23-14-12(21)11(20)10(19)7(3-17)24-14/h4-14,17-22H,1-3H2/t4?,5-,6?,7-,8?,9+,10-,11+,12-,13?,14-,15+/m1/s1 |
| Smiles | C1[C@H]2[C@@H](C([C@@]3(C2C(CC1OO3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)Cl)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients