7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
PubChem CID: 101784436
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C22H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XATAXBHNGRMKLI-NUTNSJPXSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.869 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.003 |
| Compound Name | 7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.476463424242425 |
| Inchi | InChI=1S/C22H28O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-24)32-21)15-5-10-12(31-15)6-13-16(20(10)29-3)11(25)4-9(7-23)30-13/h4,6,14-15,17-19,21,23-24,26-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21+/m1/s1 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients