(2S,3R,4S,5S,6R)-2-[[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101691232
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGKZZQZVFIZFKS-HTMPPRKDSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.872 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.031 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6150268482758618 |
| Inchi | InChI=1S/C19H26O10/c1-25-12-4-8(2-3-11(12)21)17-9-6-27-18(10(9)7-26-17)29-19-16(24)15(23)14(22)13(5-20)28-19/h2-4,9-10,13-24H,5-7H2,1H3/t9-,10-,13+,14+,15-,16+,17+,18+,19-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients