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(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one

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Name

(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one

EINECS
CAS No. 55076-60-3 Density 1.25 g/cm3
Solubility Melting Point
Formula C25H24O5 Boiling Point 606.9 °C at 760 mmHg
Molecular Weight 404.46 Flash Point 263 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 55076-60-3 ((3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one) Hazard Symbols
Synonyms

2H-Cyclopenta[b]furan-2-one,5-(benzoyloxy)hexahydro-4-(3-oxo-5-phenyl-1-pentenyl)-, [3aR-[3aa,4a(E),5b,6aa]]-;2H-Cyclopenta[b]furan-2-one,5-(benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-, (3aR,4R,5R,6aS)-(9CI);PGX 6;

 

(3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one Specification

The (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one, with the CAS registry number 55076-60-3, has the systematic name of (3aR,4R,5R,6aS)-2-oxo-4-[(1E)-3-oxo-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-5-yl benzoate. And the molecular formula of the chemical is C25H24O5.

The characteristics of (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-2-one are as followings: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 224.82; (6)ACD/BCF (pH 7.4): 224.82; (7)ACD/KOC (pH 5.5): 1678.99; (8)ACD/KOC (pH 7.4): 1678.99; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 111.23 cm3; (15)Molar Volume: 323.1 cm3; (16)Polarizability: 44.09×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 263 °C; (20)Enthalpy of Vaporization: 90.2 kJ/mol; (21)Boiling Point: 606.9 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-14 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2C[C@@H]3[C@@H](/C=C/C(=O)CCc1ccccc1)[C@@H](C[C@@H]3O2)OC(=O)c4ccccc4
(2)InChI: InChI=1/C25H24O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,13-14,20-23H,11-12,15-16H2/b14-13+/t20-,21-,22-,23+/m1/s1
(3)InChIKey: XMDHRDDKCRNISB-ZTWUSJMCBK

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