CAS No.54423-47-1,(3aR,4S,5R,6aS)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54423-47-1
Name:	(3aR,4S,5R,6aS)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Article Data:	6

Formula:	C₈H₁₂O₄
Molecular Weight:	172.181
Synonyms:	(1S,6S,5R,7R)-7-Hydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.0]octan-3-one;
Density:	1.365 g/cm³
Boiling Point:	406.6 °C at 760 mmHg
Flash Point:	172.9 °C
PSA:	66.76000
LogP:	-0.70880

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54382-73-9

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Specification

The (±)-Corey lactone diol, with the CAS registry number of 54423-47-1, is also known as (1S,6S,5R,7R)-7-Hydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.0]octan-3-one. This chemical's molecular formula is C₈H₁₂O₄ and molecular weight is 174.0. What's more, its systematic name is (3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one.

Physical properties about the (±)-Corey lactone diol are: (1)ACD/LogP: -2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.18; (4)ACD/LogD (pH 7.4): -2.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.56; (8)ACD/KOC (pH 7.4): 1.56; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 39.88 cm³; (15)Molar Volume: 126 cm³; (16)Surface Tension: 54.6 dyne/cm; (17)Density: 1.365 g/cm³; (18)Flash Point: 172.9 °C; (19)Enthalpy of Vaporization: 76.08 kJ/mol; (20)Boiling Point: 406.6 °C at 760 mmHg; (21)Vapour Pressure: 2.63E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1O[C@H]2C[C@@H](O)[C@H](CO)[C@H]2C1
(2) InChI: InChI=1/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1
(3) InChIKey: VYTZWRCSPHQSFX-GBNDHIKLBR