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57378-72-0

Basic Information
CAS No.: 57378-72-0
Name: Cyclohexanecarboxylicacid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 57378-72-0 (Cyclohexanecarboxylicacid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-)
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;
EINECS: N/A
Density: 1.64 g/cm3
Melting Point: 140 °C
Boiling Point: 810.8 °C at 760 mmHg
Flash Point: 274.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
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 C25H24O12 and 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