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methyl (3R)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate

PubChem CID: 162924263

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Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name methyl (3R)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate
Prediction Hob 0.0
Xlogp 6.3
Molecular Formula C21H34O2
Prediction Swissadme 0.0
Inchi Key QVGBOMRZGFYUNM-CNTRQJEFSA-N
Fcsp3 0.7619047619047619
Logs -5.916
Rotatable Bond Count 6.0
Logd 5.208
Compound Name methyl (3R)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoate
Prediction Hob Swissadme 0.0
Exact Mass 318.256
Formal Charge 0.0
Monoisotopic Mass 318.256
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 318.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -5.3940062
Inchi InChI=1S/C21H34O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,11,15,17-18H,2,7-8,10,12-14H2,1,3-6H3/t15-,17+,18+,21-/m1/s1
Smiles C[C@H](CC[C@H]1C(=C)C=C[C@@H]2[C@@]1(CCCC2(C)C)C)CC(=O)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients
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