Cas no 112500-87-5 (Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI))

Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI) structure
112500-87-5 structure
Product Name:Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI)
CAS No:112500-87-5
MF:C24H38O3
MW:374.5567278862
CID:149323
PubChem ID:6442817
Update Time:2025-04-19

Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI)
    • Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)
    • litophynin A
    • [(6R,7R,12Z)-9,13-Dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
    • (-)-Litophynin A
    • 112500-87-5
    • Inchi： 1S/C24H38O3/c1-7-9-20(25)27-24(6)13-8-10-16(4)14-19-21-17(5)11-12-18(15(2)3)22(21)23(24)26-19/h10,15,18-19,21-23H,5,7-9,11-14H2,1-4,6H3/b16-10-/t18-,19?,21?,22-,23?,24?/m1/s1
    • InChI Key： LKOJWHNRHCEXFU-BADHKIMXSA-N
    • SMILES： O1C2CC(C)=CCCC(C)(C1[C@@H]1[C@@H](C(C)C)CCC(=C)C12)OC(CCC)=O |c:4|

Computed Properties

  • Exact Mass: 374.28224
  • Monoisotopic Mass: 374.282095
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 5
  • Complexity: 605
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 4
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 35.5
  • XLogP3: 5.3

Experimental Properties

  • Density: 1.01
  • Boiling Point: 447.7°C at 760 mmHg
  • Flash Point: 191.7°C
  • Refractive Index: 1.509
  • PSA: 35.53

Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI) Related Literature

Related Categories

112500-87-5 (Butanoic acid,(4R,4aR,5S,6R,9E,12S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-ylester, rel-(-)- (9CI)) Related Products

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