(2S,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11068096
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C16H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWEHDKNACKAKFC-NBGILSABSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.447 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.246 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7537296000000002 |
| Inchi | InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1 |
| Smiles | C[C@](CC[C@@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients