(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(1S,4S,5S,6R)-4,5-dihydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11327159
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(1S,4S,5S,6R)-4,5-dihydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C19H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNLJEAYKDJYBAA-YKTJNLDLSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.666 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.237 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(1S,4S,5S,6R)-4,5-dihydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0600272000000008 |
| Inchi | InChI=1S/C19H32O9/c1-9(26-16-14(24)13(23)12(22)11(8-20)27-16)5-6-19-17(2,3)7-10(21)15(25)18(19,4)28-19/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18+,19-/m0/s1 |
| Smiles | C[C@@H](/C=C/[C@]12[C@](O1)([C@H]([C@H](CC2(C)C)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients