methyl 2-{[(2S,3S,4R)-3-(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]sulfanyl}acetate | Chemical Details

ID	ABQFNQJZYKLBRN-RJGXRXQPSA-N
Formula	C23H26O8S
IUPAC Name	methyl 2-{[(2S,3S,4R)-3-(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl]sulfanyl}acetate
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers

Standard InChI (User Input)	InChI=1S/C23H26O8S/c1-13(24)30-22-21(14-6-9-17(27-3)19(10-14)28-4)31-18-11-15(26-2)7-8-16(18)23(22)32-12-20(25)29-5/h6-11,21-23H,12H2,1-5H3/t21-,22-,23+/m0/s1
Standard InChIKey (User Input)	InChIKey=ABQFNQJZYKLBRN-RJGXRXQPSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers

Property

Value

Unit

Accuracy

Absolute Entropy of Ideal Gas at 298.15K and 1bar	-	-	-
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Enthalpy of Formation for Ideal Gas at 298.15K	-	-	-
Liquid Molar Volume at 298.15K	-	-	-
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Net Standard State Enthalpy of Combustion at 298.15K	-	-	-
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Refractive Index	-	-	-
Solubility Parameter at 298.15K	-	-	-
Standard State Absolute Entropy at 298.15K and 1bar	-	-	-
Standard State Enthalpy of Formation at 298.15K and 1bar	-	-	-
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Liquid Density at Normal Boiling Point	-	-	-
Heat of Vaporization at 298.15K	-	-	-
Heat of Vaporization at Normal Boiling Point	-	-	-
Water Solubility	-	-	-

1. Parity plot representing estimated values (x-axes) against the experimental values (y-axes) with the y=x line as a reference. If the estimated and experimental values agree, they should lie close to the y=x line. Upper and lower bar line (I) represents the experimental error range.	2. Statistical analysis representing the degree of agreement. The middle bar shows the portion of the estimated values within the experimental error range. The percentage of the middle bar indicates the level of estimation accuracy in general.