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[1-Acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate

PubChem CID: 5318683

Connections displayed (default: 10).
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Topological Polar Surface Area 147.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 955.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [1-acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C27H40O11
Prediction Swissadme 0.0
Inchi Key IYGGNHPGPBRZNF-UHFFFAOYSA-N
Fcsp3 0.7777777777777778
Logs -4.193
Rotatable Bond Count 15.0
Logd 2.594
Compound Name [1-Acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Prediction Hob Swissadme 0.0
Exact Mass 540.257
Formal Charge 0.0
Monoisotopic Mass 540.257
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 540.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -3.757857200000003
Inchi InChI=1S/C27H40O11/c1-14(2)8-20(29)37-19-10-26(32)18(12-34-25(36-17(7)28)23(26)27(19)13-35-27)11-33-24(31)22(16(5)6)38-21(30)9-15(3)4/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3
Smiles CC(C)CC(=O)OC1CC2(C(C13CO3)C(OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
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