(3S,4R)-4-[(4-hydroxy-3-methoxycyclohexyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolane-3,4-diol
PubChem CID: 5319298
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-[(4-hydroxy-3-methoxycyclohexyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUMDNVCHZUJORS-WUEDQHCVSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.085 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.105 |
| Compound Name | (3S,4R)-4-[(4-hydroxy-3-methoxycyclohexyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.091873828571429 |
| Inchi | InChI=1S/C20H30O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h4,6,8,12,14,16,18,21-25H,3,5,7,9-11H2,1-2H3/t12?,14?,16?,18?,19-,20+/m1/s1 |
| Smiles | COC1CC(CCC1O)C[C@]2(COC([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients