Chemical Properties of Vomifoliol, .beta.-D-glucopyranoside, TFA

Vomifoliol, .beta.-D-glucopyranoside, TFA

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InChI
InChI=1S/C28H23F15O13/c1-10(4-6-23(56-21(49)28(41,42)43)7-5-11(44)8-22(23,2)3)51-16-15(55-20(48)27(38,39)40)14(54-19(47)26(35,36)37)13(53-18(46)25(32,33)34)12(52-16)9-50-17(45)24(29,30)31/h4-7,10,12-16H,8-9H2,1-3H3/b6-4+/t10?,12-,13-,14+,15-,16-,23?/m0/s1
InChI Key
IRFPMKAVAOLFLX-IXQDIEQASA-N
Formula
C28H23F15O13
SMILES
CC(C=CC1(OC(=O)C(F)(F)F)C=CC(=O)CC1(C)C)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
Molecular Weight1
852.45
Sources

Physical Properties

Property Value Unit Source
Δf -4099.27 kJ/mol Joback Calculated Property
Δfgas -5025.43 kJ/mol Joback Calculated Property
Δfus 74.35 kJ/mol Joback Calculated Property
Δvap 113.01 kJ/mol Joback Calculated Property
logPoct/wat 4.60 Crippen Calculated Property
Pc 686.73 kPa Joback Calculated Property
Tboil 1330.69 K Joback Calculated Property
Tc 1759.15 K Joback Calculated Property
Tfus 926.13 K Joback Calculated Property
Vc 1.80 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1813.56 J/mol×K 1330.69 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 6
-O- (ring) 1
-F 15
>C=O (nonring) 5
=CH- (ring) 2
-CH2- 1
>C< 5
=CH- 2
>C< (ring) 2
-CH3 3
>CH- (ring) 5
-CH2- (ring) 1
>C=O (ring) 1

Similar Compounds

Vomifoliol, rutinoside, TFA. Vomifolyl «beta»-D-glucopyranoside, TFA. (6S,9R)-Vomifolyl 9-O-«beta»-D-glucopyranoside, TFA. 3,6-Epoxy-7-megastigmen-5,9-diol .beta.-D-glucopyranoside, TFA. 3-Oxo-.alpha.-ionol, Gly, TFA. GA7-3.beta.-O-glucoside, permethylated. GA3-3.beta.-O-glucoside, permethylated. GA3-13-O-glucoside, permethylated. 4-Oxo-.beta.-ionol, Gly, TFA. «alpha»-Terpineol, 6-O-(«alpha»-arabinofuranosyl)-«beta»-D-glucopyranoside, TFA. 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 1), «beta»-D-glucopyranoside, TFA. 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 2), «beta»-D-glucopyranoside, TFA. .alpha.-Terpineol, rutinoside, TFA. Linalool, Gly, TFA. (S)-LInalool, B-D-Glu, TFA.

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