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Cyclohexanecarboxylicacid, 1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)- (19870-46-3)

Identification
Name:Cyclohexanecarboxylicacid, 1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-
Synonyms:Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)- (9CI);Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-, [1S-(1a,3b,4a,5a)]-;1,3-Dicaffeoylquinic acid;1,3-O-Dicaffeoylquinic acid;
CAS:19870-46-3
Molecular Formula: C25H24O12
Molecular Weight: 516.45
Molecular Structure: (C25H24O12) Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S...
Properties
Density:1.64 g/cm3
Specification:

The cas register number of 1,3-Dicaffeoylquinic acid is 19870-46-3. It also can be called as Cyclohexanecarboxylicacid, 1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)- and the Systematic name about this chemical is (1S,3R,4R,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexanecarboxylic acid.

Physical properties about 1,3-Dicaffeoylquinic acid are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.26; (4)ACD/LogD (pH 7.4): -2.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 134.28Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 123.93 cm3; (15)Molar Volume: 313.9 cm3; (16)Polarizability: 49.13x10-24cm3; (17)Surface Tension: 103.9 dyne/cm; (18)Enthalpy of Vaporization: 124.93 kJ/mol; (19)Boiling Point: 819.9 °C at 760 mmHg; (20)Vapour Pressure: 1.92E-28 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@]3(OC(=O)\C=C\c1ccc(O)c(O)c1)C[C@@H](O)[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C3
(2)InChI: InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
(3)InChIKey: YDDUMTOHNYZQPO-PSEXTPKNBM
(4)Std. InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
(5)Std. InChIKey: YDDUMTOHNYZQPO-PSEXTPKNSA-N

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