Chemical Properties of killarniensolide, acetylated

killarniensolide, acetylated

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InChI
InChI=1S/C20H20O7/c1-11(21)26-15-10-18(25-4)17(24-3)9-12(15)8-16-13-6-5-7-14(23-2)19(13)20(22)27-16/h5-7,9-10,16H,8H2,1-4H3
InChI Key
ABGLNBXETPHZGG-UHFFFAOYSA-N
Formula
C20H20O7
SMILES
COc1cccc2c1C(=O)OC2Cc1cc(OC)c(OC)cc1OC(C)=O
Molecular Weight1
372.37
Sources

Physical Properties

Property Value Unit Source
Δf -402.69 kJ/mol Joback Calculated Property
Δfgas -878.78 kJ/mol Joback Calculated Property
Δfus 45.67 kJ/mol Joback Calculated Property
Δvap 93.03 kJ/mol Joback Calculated Property
logPoct/wat 3.09 Crippen Calculated Property
Pc 1736.11 kPa Joback Calculated Property
Tboil 980.32 K Joback Calculated Property
Tc 1218.40 K Joback Calculated Property
Tfus 682.18 K Joback Calculated Property
Vc 1.00 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 854.70 J/mol×K 980.32 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 4
-O- (ring) 1
>C=O (nonring) 1
=CH- (ring) 5
=C< (ring) 7
-CH2- 1
-CH3 4
>CH- (ring) 1
>C=O (ring) 1

Similar Compounds

killarniensolide. Hydrastine. 1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline. Noscapine. N-Acetylnornarcotine. (1R,9S)-1-Acetoxy-N-acetyl-1,9-dihydro-anhydronornarceine. 2-CO2Me-3,4-(OH)2-4'-OMe-bibenzyl, acetylated. Heptafluorobutyryl-codeine. Syrosingopine. Thebacon. Acetimide, N-(6,7,9,10-tetrahydro-1,2,3,10-tetramethoxy-9-oxo-5H-10,12a-epoxybenzo(a)heptalen-7-yl)-. AJMALINE, M(HO-), AC. Nalmefene, bis(trifluoroacetate). «delta»1-tetrahydrocannabinolic acid, phenyl-boronate. Brucine.

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