CAS No.57378-72-0,(1R,3R,4S,5R)-1,5-Dihydroxy-3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-cyclohexanecarboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57378-72-0
Name:	(1R,3R,4S,5R)-1,5-Dihydroxy-3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-cyclohexanecarboxylic acid
Article Data:	3

Formula:	C₂₅H₂₄O₁₂
Molecular Weight:	516.458
Synonyms:	4,5-Dicaffeoylquinic acid;Isochlorogenic acid C;(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid;
Density:	1.64 g/cm³
Melting Point:	140 °C
Boiling Point:	810.8 °C at 760 mmHg
Flash Point:	274.9 °C
PSA:	211.28000
LogP:	1.02960

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Specification

The CAS register number of 4,5-Dicaffeoylquinic acid is 57378-72-0. It also can be called as 4,5-Dicaffeoylquinic acid and the systematic name about this chemical is (1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxycyclohexanecarboxylic acid. The molecular formula about this chemical is C₂₅H₂₄O₁₂and the molecular weight is 516.45.

Physical properties about 4,5-Dicaffeoylquinic acid are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): -2.73; (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: 123.58 kJ/mol; (19)Boiling Point: 810.8 °C at 760 mmHg; (20)Vapour Pressure: 8.9E-28 mmHg at 25°C.

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