CAS No.208111-98-2,(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	208111-98-2
Name:	(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-2-one

Formula:	C₂₅H₂₁F₃O₆
Molecular Weight:	474.433
Synonyms:	2H-Cyclopenta[b]furan-2-one,5-(benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]-,(3aR,4R,5R,6aS)- (9CI);
Density:	1.38 g/cm³
Boiling Point:	612.5 °C at 760 mmHg
Flash Point:	312.1 °C
PSA:	78.90000
LogP:	4.38670

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Specification

The (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-2-one with its cas register number is 208111-98-2. It also can be called as 2H-Cyclopenta[b]furan-2-one,5-(benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-,(3aR,4R,5R,6aS)- and the Systematic name about this chemical is (3aR,4R,5R,6aS)-2-oxo-4-{(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}hexahydro-2H-cyclopenta[b]furan-5-yl benzoate.

Physical properties about (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-2-one are: (1)ACD/LogP: 3.88; (2)ACD/LogD (pH 5.5): 3.88; (3)ACD/LogD (pH 7.4): 3.88; (4)ACD/BCF (pH 5.5): 526.09; (5)ACD/BCF (pH 7.4): 526.09; (6)ACD/KOC (pH 5.5): 3085.6; (7)ACD/KOC (pH 7.4): 3085.6; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 78.9Å²; (11)Index of Refraction: 1.573; (12)Molar Refractivity: 113.33 cm³; (13)Molar Volume: 343.7 cm³; (14)Polarizability: 44.92x10^-24cm³; (15)Surface Tension: 50.7 dyne/cm; (16)Enthalpy of Vaporization: 90.93 kJ/mol; (17)Vapour Pressure: 6.09E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccc1)OCC(=O)/C=C/[C@H]2[C@@H](C[C@@H]3OC(=O)C[C@H]23)OC(=O)c4ccccc4
(2)InChI: InChI=1/C25H21F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,19-22H,12-14H2/b10-9+/t19-,20-,21-,22+/m1/s1
(3)InChIKey: DUYJYOSVZGLADH-XYSDSJPHBG
(4)Std. InChI: InChI=1S/C25H21F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,19-22H,12-14H2/b10-9+/t19-,20-,21-,22+/m1/s1
(5)Std. InChIKey: DUYJYOSVZGLADH-XYSDSJPHSA-N