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53872-60-9

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Basic Information
CAS No.: 53872-60-9
Name: (+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl]-2H-cyclopenta[b]furan-2-one
Article Data: 5
Molecular Structure:
Molecular Structure of 53872-60-9 ((+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl]-2H-cyclopenta[b]furan-2-one)
Formula: C18H19F3O5
Molecular Weight: 372.341
Synonyms: 2H-Cyclopenta[b]furan-2-one,hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]-,(3aR,4R,5R,6aS)- (9CI);2H-Cyclopenta[b]furan-2-one,hexahydro-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]-,[3aR-[3aa,4a(1E,3R*),5b,6aa]]-;
Density: 1.434 g/cm3
Boiling Point: 520.599 °C at 760 mmHg
Flash Point: 268.649 °C
PSA: 75.99000
LogP: 2.31380
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Specification

This chemical is called (+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl]-2H-cyclopenta[b]furan-2-one, and its systematic name is (3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one. With the molecular formula of C18H19F3O5, its molecular weight is 372.34. In addition, the CAS registry number of this chemical is 53872-60-9.

Other characteristics of the (+)-(3aR,4R,5r,6aS)-Hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-(3-trifluoromethyl)phenoxy-1-butenyl]-2H-cyclopenta[b]furan-2-one can be summarised as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.996; (4)ACD/LogD (pH 7.4): 1.996; (5)ACD/BCF (pH 5.5): 19.377; (6)ACD/BCF (pH 7.4): 19.377; (7)ACD/KOC (pH 5.5): 290.438; (8)ACD/KOC (pH 7.4): 290.438; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.99 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 86.762 cm3; (15)Molar Volume: 259.658 cm3; (16)Polarizability: 34.395×10-24cm3; (17)Surface Tension: 54.25 dyne/cm; (18)Density: 1.434 g/cm3; (19)Flash Point: 268.649 °C; (20)Enthalpy of Vaporization: 83.549 kJ/mol; (21)Boiling Point: 520.599 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1cc(cc(c1)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)O3)O)O)C(F)(F)F
(2)InChI: InChI=1/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1
(3)InChIKey: XYSPYIAAWRUEML-AVMWIMHJBH