Calcifediol Lactone
[CAS# 71302-34-6]

Identification

• Name: Calcifediol Lactone
• Synonyms: 5-[(2R)-2-[(1R,3As,4E,7Ar)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-Methylene-Cyclohexylidene]Ethylidene]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-1-Yl]Propyl]-3-Hydroxy-3-Methyl-Tetrahydrofuran-2-One; 5-[(2R)-2-[(1R,3As,4E,7Ar)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-Methylenecyclohexylidene]Ethylidene]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-1-Yl]Propyl]-3-Hydroxy-3-Methyl-2-Tetrahydrofuranone; 5-[(2R)-2-[(1R,3As,4E,7Ar)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-Methylidene-Cyclohexylidene]Ethylidene]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-1-Yl]Propyl]-3-Hydroxy-3-Methyl-Oxolan-2-One
• Molecular Formula: C₂₇H₄₀O₄
• Molecular Weight: 428.61
• CAS Registry Number: 71302-34-6
• SMILES: [C@]13([C@H](\C(CCC1)=C\C=C\2C(CC[C@H](O)C2)=C)CC[C@@H]3[C@@H](CC4OC(=O)C(O)(C4)C)C)C
• InChI: 1S/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8+,20-9-/t18-,21+,22?,23-,24+,26-,27?/m1/s1
• InChIKey: IJNDMZIDDKVXHR-DYEHSFNOSA-N

Properties

• Density: 1.132g/cm³ (Cal.)
• Boiling point: 585.968°C at 760 mmHg (Cal.)
• Flash point: 190.935°C (Cal.)