(5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
[CAS# 69552-46-1]

Identification

• Name: (5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• Synonyms: (5E)-5-[(3As,4R,5R,6As)-5-Hydroxy-4-[(E,3S)-3-Hydroxyoct-1-Enyl]-3,3A,4,5,6,6A-Hexahydro-1H-Pentalen-2-Ylidene]Pentanoic Acid; 5-[(3As,4R,5R,6As)-5-Hydroxy-4-[(3S)-3-Hydroxyoct-1-Enyl]-3,3A,4,5,6,6A-Hexahydro-1H-Pentalen-2-Ylidene]Valeric Acid; (5E)-5-[(3As,4R,5R,6As)-5-Hydroxy-4-[(E,3S)-3-Hydroxyoct-1-Enyl]-3,3A,4,5,6,6A-Hexahydro-1H-Pentalen-2-Ylidene]Valeric Acid
• Molecular Formula: C₂₁H₃₄O₄
• Molecular Weight: 350.50
• CAS Registry Number: 69552-46-1
• SMILES: [C@@H]12[C@@H](CC(/C1)=C\CCCC(O)=O)C[C@H]([C@@H]2\C=C\[C@H](CCCCC)O)O
• InChI: 1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
• InChIKey: XZFRIPGNUQRGPI-WBQKLGIQSA-N

Properties

• Density: 1.178g/cm³ (Cal.)
• Boiling point: 514.787°C at 760 mmHg (Cal.)
• Flash point: 279.218°C (Cal.)