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137681-56-2

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Basic Information
CAS No.: 137681-56-2
Name: Zaragozic acid C
Molecular Structure:
Molecular Structure of 137681-56-2 (Zaragozic acid C)
Formula: C40H50O14
Molecular Weight: 754.829
Synonyms: 2,8-Dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid, 1-(4-(acetyloxy)-5-methyl-6-phenylhexyl)-4,7-dihydroxy-6-((6-methyl-1-oxo-9-phenyl-4-nonenyl)oxy)-;1-(4-(Acetyloxy)-5-methyl-6-phenylhexyl)-4,7-dihydroxy-6-((6-methyl-1-oxo-9-phenyl-4-nonenyl)oxy)-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid;
Density: 1.354 g/cm3
Boiling Point: 898.344 °C at 760 mmHg
Flash Point: 269.416 °C
PSA: 223.42000
LogP: 4.08430
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Specification

The CAS register number of Zaragozic acid C is 137681-56-2. It also can be called as 2,8-Dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid, 1-(4-(acetyloxy)-5-methyl-6-phenylhexyl)-4,7-dihydroxy-6-((6-methyl-1-oxo-9-phenyl-4-nonenyl)oxy)- and the systematic name about this chemical is (1S,3S,4S,5R,6R,7R)-1-[4-(acetyloxy)-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-{[(4E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name). The molecular formula about this chemical is C40H50O14 and the molecular weight is 754.8166.

Physical properties about Zaragozic acid C are: (1)ACD/LogP: 11.85; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 576; (6)ACD/BCF (pH 7.4): 473; (7)ACD/KOC (pH 5.5): 81; (8)ACD/KOC (pH 7.4): 66; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 223.42 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 192.066 cm3; (15)Molar Volume: 557.595 cm3; (16)Polarizability: 76.141x10-24cm3; (17)Surface Tension: 67.289 dyne/cm; (18)Density: 1.354 g/cm3; (19)Flash Point: 269.416 °C; (20)Enthalpy of Vaporization: 136.807 kJ/mol; (21)Boiling Point: 898.344 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]3[C@@H](O)[C@]4(CCCC(OC(C)=O)C(C)Cc2ccccc2)O[C@@]3(C(O)=O)[C@@](O)([C@H](O4)C(O)=O)C(O)=O
(2)InChI: InChI=1/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26?,30?,32+,33+,34+,38-,39+,40-/m0/s1
(3)InChIKey: KQMNJFMTGHRJHM-OYJAVIPSBN
(4)Std. InChI: InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26?,30?,32+,33+,34+,38-,39+,40-/m0/s1
(5)Std. InChIKey: KQMNJFMTGHRJHM-OYJAVIPSSA-N