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4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanate

PubChem CID: 10291650

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Compound Synonyms 4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanate, CHEMBL260025, SCHEMBL1608590, CHEBI:229833, DTXSID501216047, 73255-41-1, 4-(4a(2)-O-Acetyl-I+/--L-rhamnosyloxy)benzyl isothiocyanate, 4-(4'-o-acetyl-alpha-l-rhamnopyranosyloxy) benzyl isothiocyanate, [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate
Topological Polar Surface Area 130.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 475.0
Database Name cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate
Prediction Hob 1.0
Class Organooxygen compounds
Xlogp 2.2
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Molecular Formula C16H19NO6S
Prediction Swissadme 1.0
Inchi Key WVUZLAMBBZISKM-QOYUQHOESA-N
Fcsp3 0.5
Logs -3.21
Rotatable Bond Count 6.0
Logd 1.522
Synonyms 4-[(4'-O-Acetyl-a-L-rhamnosyloxy)benzyl]isothiocyanate, 4-[(4'-O-Acetyl-a-L-rhamnosyloxy)benzyl]isothiocyanic acid, 4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanic acid, 4-[(4'-O-Acetyl-α-L-rhamnosyloxy)benzyl]isothiocyanate, 4-[(4'-O-Acetyl-α-L-rhamnosyloxy)benzyl]isothiocyanic acid, 4-Hydroxybenzyl isothiocyanic acid 4''-acetylrhamnoside, 4-(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl isothiocyanate, 4-(4’-O-acetyl-α-L-rhamnosyloxy)benzyl isothiocyanate, 4-Hydroxybenzyl isothiocyanate 4"-acetylrhamnoside, 4-Hydroxybenzyl isothiocyanate 4″-acetylrhamnoside, 4-[(4’-O-acetyl-α-L-rhamnosyloxy)benzyl]isothiocyanate, 4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanate
Compound Name 4-[(4'-O-Acetyl-alpha-L-rhamnosyloxy)benzyl]isothiocyanate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 353.093
Formal Charge 0.0
Monoisotopic Mass 353.093
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 353.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Esol -3.1871552000000007
Inchi InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CN=C=S)O)O)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Phenolic glycosides

  • 1. Outgoing r'ship FOUND_IN to/from Daemonorops Draco (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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