3-(3,4-Dihydroxybenzoyl)-4-Hydroxy-8,8-Dimethyl-1,7-Bis(3-Methyl-2-Buten-1-Yl)-5-[(2S)-5-Methyl-2-(1-Methylethenyl)-4-Hexen-1-Yl]-(1R,5R,7R)-Bicyclo[3.3.1]Non-3-Ene-2,9-Dione
[CAS# 78824-30-3]

Identification

• Name: 3-(3,4-Dihydroxybenzoyl)-4-Hydroxy-8,8-Dimethyl-1,7-Bis(3-Methyl-2-Buten-1-Yl)-5-[(2S)-5-Methyl-2-(1-Methylethenyl)-4-Hexen-1-Yl]-(1R,5R,7R)-Bicyclo[3.3.1]Non-3-Ene-2,9-Dione
• Synonyms: (1R,3Z,5S,7R)-3-[(3,4-Dihydroxyphenyl)-Hydroxy-Methylene]-5-[(2S)-2-Isopropenyl-5-Methyl-Hex-4-Enyl]-8,8-Dimethyl-1,7-Bis(3-Methylbut-2-Enyl)Bicyclo[3.3.1]Nonane-2,4,9-Trione; (1R,3Z,5S,7R)-3-[(3,4-Dihydroxyphenyl)-Hydroxymethylene]-5-[(2S)-2-Isopropenyl-5-Methylhex-4-Enyl]-8,8-Dimethyl-1,7-Bis(3-Methylbut-2-Enyl)Bicyclo[3.3.1]Nonane-2,4,9-Trione; (1R,3Z,5S,7R)-3-[(3,4-Dihydroxyphenyl)-Hydroxy-Methylidene]-8,8-Dimethyl-1,7-Bis(3-Methylbut-2-Enyl)-5-[(2S)-5-Methyl-2-Prop-1-En-2-Yl-Hex-4-Enyl]Bicyclo[3.3.1]Nonane-2,4,9-Trione
• Molecular Formula: C₃₈H₅₀O₆
• Molecular Weight: 602.81
• CAS Registry Number: 78824-30-3
• SMILES: [C@]12(C([C@@H](C[C@](C1=O)(C[C@H](CC=C(C)C)C(C)=C)C(=O)C(/C2=O)=C(O)\C3=CC(=C(O)C=C3)O)CC=C(C)C)(C)C)CC=C(C)C
• InChI: 1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
• InChIKey: DTTONLKLWRTCAB-BZSUNBQASA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 711.307°C at 760 mmHg (Cal.)
• Flash point: 397.938°C (Cal.)