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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,1,9-dihydro-2-[(3-propylphenyl)amino]-
31262-37-0 structure

6H-Purin-6-one,1,9-dihydro-2-[(3-propylphenyl)amino]-

Iupac Name:(6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CAS No.:31262-37-0
Molecular Weight:286.415
Molecular Formula:C12H16N2O5 (isomer)
Names and Identifiers
Synonyms

6H-Purin-6-one,1,7-dihydro-2-[(3-propylphenyl)amino]- (9CI)

Inchi
InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1
InChkey
ZROLHBHDLIHEMS-HUUCEWRRSA-N
Canonical Smiles
CCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O
Isomers Smiles
CCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)O
Properties
Boiling Point
°Cat760mmHg
Refractive Index
1.535
Flash Point
357.3°C
Computational chemical data
  • Molecular Weight:286.415g/mol
  • Molecular Formula:C12H16N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.9
  • Exact Mass:286.193
  • Monoisotopic Mass:286.193
  • Complexity:412
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADUSAmAAyBoAABgCA AiBCAAACCAAgIAAAiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOwAABCAAIAACAAAIQABAAAAAAAAAA AA==
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