ChemSpider 2D Image | (1S,4aS,7aS)-4'-[(1R)-1-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}ethyl]-1-{[6-O-(beta-D-mannopyranosyl)-beta-D-mannopyranosyl]oxy}-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4- carboxylic acid | C35H40O19

(1S,4aS,7aS)-4'-[(1R)-1-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}ethyl]-1-{[6-O-(β-D-mannopyranosyl)-β-D-mannopyranosyl]oxy}-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4- carboxylic acid

  • Molecular FormulaC35H40O19
  • Average mass764.681 Da
  • Monoisotopic mass764.216370 Da
  • ChemSpider ID127383798

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1S,4aS,7aS)-4'-[(1R)-1-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}ethyl]-1-{[6-O-(β-D-mannopyranosyl)-β-D-mannopyranosyl]oxy}-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4- carboxylic acid [ACD/IUPAC Name]
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 4a,7a-dihydro-4'-[(1R)-1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-1-[(6-O-β-D-mannopyranosyl-β-D-mannopyranosyl) oxy]-5'-oxo-, (1S,4aS,7aS)- [ACD/Index Name]
(1S,4aS,7aS)-4'-[(1R)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid
Compound NP-008949

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1058.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.4±3.0 kJ/mol
Flash Point: 330.7±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 298 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 99.4±5.0 dyne/cm
Molar Volume: 455.5±5.0 cm3

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