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Home> Hot Product Listed 3   > 3,5-Methano-2H-cyclopenta[b]furan-7-carboxylicacid,hexahydro-2-oxo-,methylester(9CI)
88854-46-0 structure

3,5-Methano-2H-cyclopenta[b]furan-7-carboxylicacid,hexahydro-2-oxo-,methylester(9CI)

CAS No.:88854-46-0
Molecular Weight:440.456
Molecular Formula:C11H24O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C22H24N4O6/c1-9-6-11(27)4-5-13(9)24-16-10(2)18(28)17-15(19(16)29)12(8-32-21(23)30)22(31-3)20-14(25-20)7-26(17)22/h4-6,12,14,20,24-25,27H,7-8H2,1-3H3,(H2,23,30)/t12-,14+,20+,22-/m0/s1
InChkey
PQGUACUGYXFEOB-YTLQVKLHSA-N
Canonical Smiles
CC1=C(C=CC(=C1)O)NC2=C(C(=O)C3=C(C2=O)C(C4(N3CC5C4N5)OC)COC(=O)N)C
Isomers Smiles
CC1=C(C=CC(=C1)O)NC2=C(C(=O)C3=C(C2=O)[C@@H]([C@]4(N3C[C@@H]5[C@H]4N5)
OC)COC(=O)N)C
Properties
Density
2.11 (vs air)
Refractive Index
1.7
Flash Point
36 °C
Computational chemical data
  • Molecular Weight:440.456g/mol
  • Molecular Formula:C11H24O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:440.17
  • Monoisotopic Mass:440.17
  • Complexity:960
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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