ChemSpider 2D Image | Methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(1-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate | C30H32O14

Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-(1-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

  • Molecular FormulaC30H32O14
  • Average mass616.567 Da
  • Monoisotopic mass616.179199 Da
  • ChemSpider ID4944912

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-(1-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate [ACD/IUPAC Name]
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-5'-oxo-, methyl ester, (1S,4 aS,7R,7aS)- [ACD/Index Name]
13-O-p-Coumaroylplumieride
80416-52-0 [RN]
Methyl (1S,4aS,7R,7aS)-4'-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid,1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(1-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)ethyl)-5'-oxo-, methyl ester, (1S-(1α,4aα,7α(R*),7aα))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 870.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 283.8±27.8 °C
Index of Refraction: 1.664
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.41
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 208 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 396.7±5.0 cm3

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