3-{(E)-[(3aR,4S,5S,6aR)-4-[(1E,3R)-3-Cyclohexyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene]methyl}benzoic acid
[CAS# 89955-40-8]

Identification

• Name: 3-{(E)-[(3aR,4S,5S,6aR)-4-[(1E,3R)-3-Cyclohexyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene]methyl}benzoic acid
• Synonyms: Benzoic acid, 3-((4-(3-cyclohexyl-3-hydroxy-1-propenyl)hexahydro-5-hydroxy-2(1H)-pentalenylidene)methyl)-, (2E,3aα,4α(1E,3R*),5β,6aα)-(±)-; naxaprostene; CG 4305
• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.52
• CAS Registry Number: 89955-40-8
• SMILES: O=C(O)c1cccc(c1)/C=C3/C[C@H]4[C@H](/C=C/[C@H](O)C2CCCCC2)[C@@H](O)C[C@H]4C3
• InChI: 1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m1/s1
• InChIKey: OINUMRGCICIETD-LXLNTCLVSA-N

Properties

• Density: 1.262g/cm³ (Cal.)
• Boiling point: 596.376°C at 760 mmHg (Cal.)
• Flash point: 328.507°C (Cal.)