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Name
[1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-5-yl ester
- EINECS
- CAS No. 41639-72-9
- Article Data8
- CAS DataBase
- Density 1.261 g/cm3
- Solubility
- Melting Point 130-131 °C
- Formula C31H28O5
- Boiling Point 695.232 °C at 760 mmHg
- Molecular Weight 480.56
- Flash Point 294.694 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms [1,1'-Biphenyl]-4-carboxylicacid,(3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-5-ylester (9CI);[1,1'-Biphenyl]-4-carboxylic acid,hexahydro-2-oxo-4-(3-oxo-5-phenyl-1-pentenyl)-2H-cyclopenta[b]furan-5-yl ester,[3aR-[3aa,4a(E),5b,6aa]]-;
- PSA 69.67000
- LogP 5.58870
[1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-5-yl ester Specification
The [1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-5-yl ester, with the CAS number 41639-72-9, is also called [1,1'-Biphenyl]-4-carboxylicacid,(3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-penten-1-yl]-2H-cyclopenta[b]furan-5-ylester. The systematic name is (3aR,4R,5R,6aS)-2-oxo-4-[(1E)-3-oxo-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylate. Its molecular formula is C31H28O5.
The properties of the [1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-hexahydro-2-oxo-4-[(1E)-3-oxo-5-phenyl-1-pentenyl]-2H-cyclopenta[b]furan-5-yl ester are: (1)ACD/LogP: 5.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 10316; (6)ACD/BCF (pH 7.4): 10316; (7)ACD/KOC (pH 5.5): 25969; (8)ACD/KOC (pH 7.4): 25969; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 135.937 cm3; (15)Molar Volume: 381.112 cm3; (16)Polarizability: 53.89×10-24cm3; (17)Surface Tension: 56.984 dyne/cm; (18)Enthalpy of Vaporization: 101.831 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4O[C@H]5C[C@@H](OC(=O)c2ccc(c1ccccc1)cc2)[C@H](/C=C/C(=O)CCc3ccccc3)[C@H]5C4
(2)InChI: InChI=1/C31H28O5/c32-25(16-11-21-7-3-1-4-8-21)17-18-26-27-19-30(33)35-29(27)20-28(26)36-31(34)24-14-12-23(13-15-24)22-9-5-2-6-10-22/h1-10,12-15,17-18,26-29H,11,16,19-20H2/b18-17+/t26-,27-,28-,29+/m1/s1
(3)InChIKey: IKVNJBXCGFXOJM-FRYMLLMQBQ
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