(5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-Hydroxy-1,4,4,6-Tetramethyl-2,3,3a,5,8,8a-Hexahydroazulen-5-Yl]Ethyl]-7-Hydroxy-2,2,5a,7-Tetramethyl-4,5,6,8,9,9a-Hexahydrobenzo[f]Oxepin-3-One
[CAS# 78518-74-8]

Identification

• Name: (5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-Hydroxy-1,4,4,6-Tetramethyl-2,3,3a,5,8,8a-Hexahydroazulen-5-Yl]Ethyl]-7-Hydroxy-2,2,5a,7-Tetramethyl-4,5,6,8,9,9a-Hexahydrobenzo[f]Oxepin-3-One
• Synonyms: Nsc378978; Sipholenone-A; Sipholenol B
• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.72
• CAS Registry Number: 78518-74-8
• SMILES: [C@]12([C@H]([C@](O)(C)CC[C@H]1OC(C)(C)C(CC2)=O)CC[C@@H]4C([C@H]3[C@H]([C@@](O)(C)CC3)CC=C4C)(C)C)C
• InChI: 1S/C30H50O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-23,25,32-33H,10-18H2,1-8H3/t20-,21+,22+,23+,25+,28+,29+,30-/m0/s1
• InChIKey: LKZQMXLIWZQEEU-KOGSSWOMSA-N

Properties

• Density: 1.011g/cm³ (Cal.)
• Boiling point: 567.17°C at 760 mmHg (Cal.)
• Flash point: 173.88°C (Cal.)