1-Hydroxy-22-Oxavitamin D3
[CAS# 111687-67-3]

Identification

• Name: 1-Hydroxy-22-Oxavitamin D3
• Synonyms: (1R,3S,5E)-5-[(2E)-2-[(3As,7As)-1-[(1S)-1-Isopentyloxyethyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexane-1,3-Diol; (1R,3S,5E)-5-[(2E)-2-[(3As,7As)-1-[(1S)-1-Isopentyloxyethyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylenecyclohexane-1,3-Diol; (1R,3S,5E)-5-[(2E)-2-[(3As,7As)-1-[(1S)-1-Isoamoxyethyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexane-1,3-Diol
• Molecular Formula: C₂₆H₄₂O₃
• Molecular Weight: 402.62
• CAS Registry Number: 111687-67-3
• SMILES: [C@]13([C@H](\C(CCC1)=C\C=C/2C([C@@H](O)C[C@H](O)C2)=C)CCC3[C@@H](OCCC(C)C)C)C
• InChI: 1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9+/t19-,22+,23?,24-,25-,26+/m0/s1
• InChIKey: OSURJGQBRKBWMU-DXJLSONHSA-N

Properties

• Density: 1.047g/cm³ (Cal.)
• Boiling point: 530.117°C at 760 mmHg (Cal.)
• Flash point: 274.405°C (Cal.)