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dimethyl (5R,5'S,6R,8S)-8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate

PubChem CID: 101316809

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Compound Synonyms CHEMBL4633017
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 874.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name dimethyl (5R,5'S,6R,8S)-8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
Prediction Hob 1.0
Xlogp 1.9
Molecular Formula C24H28O9
Prediction Swissadme 1.0
Inchi Key HNKVZWMTWXMQLZ-GHUIIOOWSA-N
Fcsp3 0.5833333333333334
Logs -4.161
Rotatable Bond Count 7.0
Logd 2.61
Compound Name dimethyl (5R,5'S,6R,8S)-8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
Prediction Hob Swissadme 1.0
Exact Mass 460.173
Formal Charge 0.0
Monoisotopic Mass 460.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 460.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.5231910121212136
Inchi InChI=1S/C24H28O9/c1-13-10-17(32-14(2)25)19-16(6-5-8-23(19,20(26)29-3)21(27)30-4)24(13)11-18(33-22(24)28)15-7-9-31-12-15/h7,9,12-13,17-18H,5-6,8,10-11H2,1-4H3/t13-,17+,18+,24-/m1/s1
Smiles C[C@@H]1C[C@@H](C2=C([C@@]13C[C@H](OC3=O)C4=COC=C4)CCCC2(C(=O)OC)C(=O)OC)OC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients
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