(4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID: 101733179
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBNBKCDVIVSCHZ-UXARXIDKSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.149 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.474 |
| Compound Name | (4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.25718790909091 |
| Inchi | InChI=1S/C23H24O10/c24-10-18-19(29)20(30)22-23(32-18)31-17(3-1-2-11-4-6-13(25)15(27)8-11)21(33-22)12-5-7-14(26)16(28)9-12/h4-9,17-30H,3,10H2/t17?,18-,19-,20+,21?,22-,23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C#CCC2C(O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O2)CO)O)O)C4=CC(=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients