(3R)-3-hydroxy-5-(hydroxymethyl)-2,2,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
PubChem CID: 92023872
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 62043-49-6, DB-362347, (R)-6-[2-(Beta-D-GLUCOPYRANOSYLOXY)ETHYL]-2,3-DIHYDRO-3-HYDROXY-5-HYDROXYMETHYL-2,2,7-TRIMETHYL-1H-INDEN-1-ONE |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-3-hydroxy-5-(hydroxymethyl)-2,2,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMYNNTKISSBDTC-ORRCJIOJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.418 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.213 |
| Compound Name | (3R)-3-hydroxy-5-(hydroxymethyl)-2,2,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.574564400000001 |
| Inchi | InChI=1S/C21H30O9/c1-9-11(4-5-29-20-17(26)16(25)15(24)13(8-23)30-20)10(7-22)6-12-14(9)19(28)21(2,3)18(12)27/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,18-,20-/m1/s1 |
| Smiles | CC1=C(C(=CC2=C1C(=O)C([C@@H]2O)(C)C)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients