(2S,3R,4S,5S,6R)-2-[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101093957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHGDBFCADWPFBW-NBGILSABSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.343 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.693 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5360365999999999 |
| Inchi | InChI=1S/C16H28O7/c1-5-16(4)7-6-10(15(2,3)23-16)22-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](C(O1)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cotylelobium Scabriusculum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cratystylis Conocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Diospyros Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Diospyros Peregrina (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gutenbergia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scorzonera Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trapa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:cmaup_ingredients