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(2R,3R,4S,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol

PubChem CID: 11032509

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Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 328.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,3R,4S,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
Prediction Hob 1.0
Xlogp 2.9
Molecular Formula C15H28O3
Prediction Swissadme 0.0
Inchi Key BLJQFAPBVZSBOZ-SIJPQNPESA-N
Fcsp3 1.0
Logs -2.939
Rotatable Bond Count 1.0
Logd 2.03
Compound Name (2R,3R,4S,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
Prediction Hob Swissadme 0.0
Exact Mass 256.204
Formal Charge 0.0
Monoisotopic Mass 256.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 256.38
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.2094932
Inchi InChI=1S/C15H28O3/c1-13(2)6-5-7-14(3)10(13)8-12(17)15(4,18)11(14)9-16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14-,15+/m0/s1
Smiles C[C@]12CCCC([C@@H]1C[C@H]([C@]([C@@H]2CO)(C)O)O)(C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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