Name: CLOPROSTENOL LACTONE DIOL
SKU: 53906-54-0

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Basic Information

Molecular Structure:
CAS No.:	53906-54-0
Name:	CLOPROSTENOL LACTONE DIOL
Article Data:	3

Formula:	C₁₇H₁₉ClO₅
Molecular Weight:	338.78
Synonyms:	2H-Cyclopenta[b]furan-2-one, 4-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-, (3aR,4R,5R,6aS)-;2H-Cyclopenta[b]furan-2-one, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-5-hydroxy-, [3aR-[3aα,4α(1E,3R*),5β,6aα]]-;
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

(3aR,4R,5R,6aS)-4-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one is an organic compound with the formula C₁₇H₁₉ClO₅, and its systematic name is the same with the product name. With the CAS registry number 53906-54-0, it is also named as 2H-Cyclopenta[b]furan-2-one, 4-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]hexahydro-5-hydroxy-, (3aR,4R,5R,6aS)-. In addition, the molecular weight is 338.78.

Physical properties of (3aR,4R,5R,6aS)-4-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one are: (1)ACD/LogP: 0.812; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.44; (6)ACD/BCF (pH 7.4): 2.44; (7)ACD/KOC (pH 5.5): 65.87; (8)ACD/KOC (pH 7.4): 65.87; (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: 1.648; (14)Molar Refractivity: 86.677 cm³; (15)Molar Volume: 238.098 cm³; (16)Polarizability: 34.362×10^-24cm³; (17)Surface Tension: 66.47 dyne/cm; (18)Density: 1.423 g/cm³; (19)Flash Point: 284.202 °C; (20)Enthalpy of Vaporization: 86.861 kJ/mol; (21)Boiling Point: 546.316 °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)Cl)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)O3)O)O
(2)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
(3)Std. InChIKey: GNPPCWNVUFFTIJ-AVMWIMHJSA-N