ChemSpider 2D Image | 4-({(3S,3'R,4R,6'S,7S)-7-Acetoxy-4-[(2E,4E,6E)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid | C31H36O12

4-({(3S,3'R,4R,6'S,7S)-7-Acetoxy-4-[(2E,4E,6E)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID552466
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-({(3S,3'R,4R,6'S,7S)-7-Acetoxy-4-[(2E,4E,6E)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({(3S,3'R,4R,6'S,7S)-7-Acetoxy-4-[(2E,4E,6E)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({(3S,3'R,4R,6'S,7S)-7-acétoxy-4-[(2E,4E,6E)-2,4,6-decatrienoyloxy]-6',7-diméthyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3S,3'R,4R,6'S,7S)-7-(acetyloxy)-3',4,4',5',6,6',7,8-octahydro-6',7-dimethyl-6,8-dioxo-4-[[(2E,4E,6E)-1-oxo-2,4,6-decatrien-1-yl]oxy]spiro[3H-2-benzopyran-3,2'-[2H]pyran]-3'-yl] ester [ACD/Index Name]
butanedioic acid, mono[(3S,3'S,4R)-7-(acetyloxy)-3',4,4',5',6,6',7,8-octahydro-6',7-dimethyl-6,8-dioxo-4-[[(2E,4E,6E)-1-oxo-2,4,6-decatrienyl]oxy]spiro[3H-2-benzopyran-3,2'-[2H]pyran]-3'-yl] ester
decipinin A
rel-4-({(3R,3'R,4S)-7-(acetyloxy)-4-[(2E,4E,6E)-deca-2,4,6-trienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 773.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 122.5±6.0 kJ/mol
Flash Point: 246.1±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 43.62
ACD/KOC (pH 5.5): 245.15
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 169 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 455.8±5.0 cm3

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