(2R,3R,4S,5S,6R)-2-[[(2R,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11090373
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | PIVPPCDKFVJHEG-HJENAKRGSA-N |
| Fcsp3 | 0.8947368421052632 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.5308334000000008 |
| Inchi | InChI=1S/C19H32O8/c1-9(21)11-5-13-18(2,3)6-10(7-19(13,4)27-11)25-17-16(24)15(23)14(22)12(8-20)26-17/h5,9-12,14-17,20-24H,6-8H2,1-4H3/t9-,10+,11-,12-,14-,15+,16-,17-,19-/m1/s1 |
| Smiles | C[C@H]([C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H32O8 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients