Cas no 52052-65-0 (4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI))

4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI) structure
52052-65-0 structure
Product Name:4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI)
CAS No:52052-65-0
MF:C18H22N2O
MW:282.380084514618
CID:385425
PubChem ID:181148
Update Time:2025-04-19

4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI)
    • 52052-65-0
    • DTXSID10966421
    • (2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
    • Paspaclavine
    • 8-Oxaergoline, 6,7-dimethyl-9-(1-methylethenyl)-, (7alpha,9alpha)-
    • 7,8-Dimethyl-10-(prop-1-en-2-yl)-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg][3,1]benzoxazine
    • CHEBI:215452
    • Inchi： 1S/C18H22N2O/c1-10(2)18-17-13-6-5-7-14-16(13)12(9-19-14)8-15(17)20(4)11(3)21-18/h5-7,9,11,15,17-19H,1,8H2,2-4H3/t11-,15-,17-,18+/m1/s1
    • InChI Key： KBOWIUHISHXEEI-PTFKWJCZSA-N
    • SMILES： O1[C@H](C)N(C)[C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1C(=C)C

Computed Properties

  • Exact Mass: 282.17336
  • Monoisotopic Mass: 282.173213
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 1
  • Complexity: 437
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 28.3
  • XLogP3: 3.7

Experimental Properties

  • Density: 1.127
  • Boiling Point: 446.1°Cat760mmHg
  • Flash Point: 223.6°C
  • Refractive Index: 1.601
  • PSA: 28.26

4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI) Related Literature

Related Categories

52052-65-0 (4H-Indolo[4,3-fg][3,1]benzoxazine, 6,6a,7,8,10,10a-hexahydro-7,8-dimethyl-10-(1-methylethenyl)-,(6aR,8R,10R,10aR)- (9CI)) Related Products

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