Cas no 227008-99-3 (1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI))

1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI) structure
227008-99-3 structure
Product Name:1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI)
CAS No:227008-99-3
MF:C30H42O4
MW:466.652089595795
CID:1411498
Update Time:2024-08-15

1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI)
    • Isoperadione
    • 1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-prope
    • 1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione, 2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-, (4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI)
    • Inchi： 1S/C30H42O4/c1-17(2)13-20-14-27-16-28(33)11-8-10-25(6,7)22(28)21-15-26(27,12-9-19(21)5)23(31)29(18(3)4)30(20,34-29)24(27)32/h9,13,18,20-22,33H,8,10-12,14-16H2,1-7H3/t20-,21+,22-,26+,27-,28-,29-,30+/m0/s1
    • InChI Key： YNOSWMBOMJTLHL-YSYMETDRSA-N
    • SMILES： O1[C@@]2(C(C)C)C(=O)[C@]34C[C@]([H])(C(C)=CC3)[C@@]3([H])C(C)(C)CCC[C@]3(O)C[C@]34C(=O)[C@@]12[C@@H](/C=C(/C)\C)C3

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 466.308
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 2
  • Complexity: 1060
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 66.9A^2

Experimental Properties

  • Density: 1.18±0.1 g/cm3(Predicted)
  • Boiling Point: 607.0±55.0 °C(Predicted)
  • PSA: 52.54
  • pka: 14.46±0.70(Predicted)

1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI) Related Literature

227008-99-3 (1H-5,8a:10a,12a-Dimethanobenzo[4',5']cyclonona[1',2':4,5]cyclohept[1,2-b]oxirene-9,14(9aH)-dione,2,3,4,4a,5,8,11,12,13,13a-decahydro-13a-hydroxy-4,4,6-trimethyl-9a-(1-methylethyl)-11-(2-methyl-1-propenyl)-,(4aS,5S,8aS,9aR,10aS,11R,12aR,13aS)- (9CI)) Related Products

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