(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Yl]Oxyoxane-2-Carboxylic Acid
[CAS# 54587-50-7]

Identification

• Name: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Yl]Oxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6R)-6-[1-[(2-Allylphenoxy)Methyl]-2-(Isopropylamino)Ethoxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[1-[(2-Allylphenoxy)Methyl]-2-(Isopropylamino)Ethoxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Yl]Oxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₁H₃₁NO₈
• Molecular Weight: 425.48
• CAS Registry Number: 54587-50-7
• SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(COC2=CC=CC=C2CC=C)CNC(C)C)C(=O)O
• InChI: 1S/C21H31NO8/c1-4-7-13-8-5-6-9-15(13)28-11-14(10-22-12(2)3)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h4-6,8-9,12,14,16-19,21-25H,1,7,10-11H2,2-3H3,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1
• InChIKey: BALXTVIXZJOBOI-ZURLMRQQSA-N

Properties

• Density: 1.298g/cm³ (Cal.)
• Boiling point: 645.955°C at 760 mmHg (Cal.)
• Flash point: 344.461°C (Cal.)