5-Benzoyloxy-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta[b]furan-2-one supplier

Name
5-(benzoyloxy)-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta(b)furan-2-one
EINECS
CAS No. 40834-86-4
Article Data6
CAS DataBase
Density 1.18 g/cm³
Solubility
Melting Point
Formula C₂₂H₂₆O₅
Boiling Point 546.8 °C at 760 mmHg
Molecular Weight 370.445
Flash Point 238.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [(1S,3R,4S,5R)-7-oxo-4-[(E)-3-oxooct-1-enyl]-8-oxabicyclo[3.3.0]oct-3-yl] benzoate;5-(Benzoyloxy)-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta(b)furan-2-one;(1-4)beta-(3-Oxo-octen-1)-5alpha-benzoyloxy-3,3abeta,4,5,6,6abeta-hexahydro-2H-cyclopenta(b)furan-2-one;Bhoocfo;DN-BK;2H-Cyclopenta(b)furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-oxo-1-octenyl)-, (3aR-(3aalpha,4alpha(E),5beta,6aalpha))-;
PSA 69.67000
LogP 3.86920

5-Benzoyloxy-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta[b]furan-2-one Specification

The 5-Benzoyloxy-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta[b]furan-2-one is an organic compound with the formula C₂₂H₂₆O₅. The IUPAC name of this chemical is [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate. With the CAS registry number 40834-86-4, it is also named as 2H-Cyclopenta(b)furan-2-one, 5-(benzoyloxy)hexahydro-4-(3-oxo-1-octenyl)-, (3aR-(3aalpha,4α(E),5β,6aalpha))-.

Physical properties about 5-Benzoyloxy-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta[b]furan-2-one are: (1)ACD/LogP: 3.33; (2)ACD/LogD (pH 5.5): 3.33; (3)ACD/LogD (pH 7.4): 3.33; (4)ACD/BCF (pH 5.5): 199.95; (5)ACD/BCF (pH 7.4): 199.95; (6)ACD/KOC (pH 5.5): 1543.86; (7)ACD/KOC (pH 7.4): 1543.86; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 69.67 Å²; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 100.41 cm³; (13)Molar Volume: 312.8 cm³; (14)Polarizability: 39.8×10^-24cm³; (15)Surface Tension: 47.5 dyne/cm; (16)Density: 1.18 g/cm³; (17)Flash Point: 238.3 °C; (18)Enthalpy of Vaporization: 82.59 kJ/mol; (19)Boiling Point: 546.8 °C at 760 mmHg; (20)Vapour Pressure: 5.2E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O[C@H]3C[C@@H](OC(=O)c1ccccc1)[C@H](/C=C/C(=O)CCCCC)[C@H]3C2
(2)InChI: InChI=1/C22H26O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,17-20H,2-3,5,10,13-14H2,1H3/b12-11+/t17-,18-,19-,20+/m1/s1
(3)InChIKey: OCWSJGXEQPXXSZ-QSQWMDCWBN ; (4)Std. InChI: InChI=1S/C22H26O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,17-20H,2-3,5,10,13-14H2,1H3/b12-11+/t17-,18-,19-,20+/m1/s1
(5)Std. InChIKey: OCWSJGXEQPXXSZ-QSQWMDCWSA-N

Product Name

5-(benzoyloxy)-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta(b)furan-2-one

5-Benzoyloxy-3,3a,4,5,6,6a-hexahydro-4-(3-oxo-1-octenyl)-2H-cyclopenta[b]furan-2-one Specification

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