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652152-39-1

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Basic Information
CAS No.: 652152-39-1
Name: (3aR,4R,5R,6aS)-4-[(1E)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
Molecular Structure:
Molecular Structure of 652152-39-1 ((3aR,4R,5R,6aS)-4-[(1E)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one)
Formula: C17H19ClO5
Molecular Weight: 338.78
Synonyms: 2H-Cyclopenta[b]furan-2-one,4-[(1E)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-5-hydroxy-,(3aR,4R,5R,6aS)- (9CI);
Density: 1.423 g/cm3
Boiling Point: 546.316 °C at 760 mmHg
Flash Point: 284.202 °C
PSA: 75.99000
LogP: 1.94840
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Specification

The (3aR,4R,5R,6aS)-4-[(1E)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one is an organic compound with the formula C17H19ClO5. With the CAS registry number 652152-39-1, the systematic name of this chemical is (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-hydroxy-but-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Physical properties about (3aR,4R,5R,6aS)-4-[(1E)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one are: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.936; (3)ACD/LogD (pH 7.4): 1.936; (4)ACD/BCF (pH 5.5): 17.434; (5)ACD/BCF (pH 7.4): 17.434; (6)ACD/KOC (pH 5.5): 269.281; (7)ACD/KOC (pH 7.4): 269.281; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 75.99 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 86.677 cm3; (14)Molar Volume: 238.098 cm3; (15)Polarizability: 34.362×10-24cm3; (16)Surface Tension: 66.467 dyne/cm; (17)Density: 1.423 g/cm3; (18)Flash Point: 284.202 °C; (19)Enthalpy of Vaporization: 86.861 kJ/mol; (20)Boiling Point: 546.316 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)Cl)OCC(/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)O3)O)O
(2)InChI: InChI=1/C17H19ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,11,13-16,19-20H,7-9H2/b5-4+/t11?,13-,14-,15-,16+/m1/s1
(3)InChIKey: GNPPCWNVUFFTIJ-CTSZLSBSBR
(4)Std. InChI: InChI=1S/C17H19ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,11,13-16,19-20H,7-9H2/b5-4+/t11?,13-,14-,15-,16+/m1/s1
(5)Std. InChIKey: GNPPCWNVUFFTIJ-CTSZLSBSSA-N