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82200-87-1

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Basic Information
CAS No.: 82200-87-1
Name: 5(S), 15(S)-DIHETE
Article Data: 2
Molecular Structure:
Molecular Structure of 82200-87-1 (5(S), 15(S)-DIHETE)
Formula: C20H32O4
Molecular Weight: 336.472
Synonyms: 6,8,11,13-Eicosatetraenoicacid, 5,15-dihydroxy-, [S-[R*,R*-(E,E,Z,Z)]]-;5(S),15(S)-Dihydroxy-6,13-trans-8,11-cis-eicosatetraenoicacid;5,15-Di-HETE;5S,15S-Dihydroxy-6,13-trans-8,11-cis-eicosatetraenoic acid;
Density: 1.04 g/cm3
Boiling Point: 537.6 °C at 760 mmHg
Flash Point: 293 °C
Solubility: dissolved in ethanol (50 μg/ml)
Appearance: Colorless oil
Hazard Symbols: F,Xi
Risk Codes: 11-36/37/38
Safety: 16-26-36
PSA: 77.76000
LogP: 4.15830
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Specification

The 6,8,11,13-Eicosatetraenoicacid, 5,15-dihydroxy-, (5S,6E,8Z,11Z,13E,15S)-, with the CAS registry number 82200-87-1, is also known as 5S,15S-Dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid. This chemical's molecular formula is C20H32O4 and molecular weight is 336.47. What's more, both its IUPAC name and systematic name are the same which is called (5S,6E,8Z,11Z,13E,15S)-5,15-Dihydroxyicosa-6,8,11,13-tetraenoic acid.

Physical properties about 6,8,11,13-Eicosatetraenoicacid, 5,15-dihydroxy-, (5S,6E,8Z,11Z,13E,15S)- are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 64.39; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 380.42; (8)ACD/KOC (pH 7.4): 6; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 99.48 cm3; (15)Molar Volume: 323.5 cm3; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.04 g/cm3; (18)Flash Point: 293 °C; (19)Enthalpy of Vaporization: 93.68 kJ/mol; (20)Boiling Point: 537.6 °C at 760 mmHg; (21)Vapour Pressure: 8.43E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
(2) InChI: InChI=1/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1
(3) InChIKey: UXGXCGPWGSUMNI-BVHTXILBBR