ChemSpider 2D Image | cyclobutenbriarein A | C26H34O10

cyclobutenbriarein A

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID9050111
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(3R,3aS,4S,4aS,5S,6R,7R,8R,8aR,9aS,11aS,11bS)-4-Acetoxy-3a,5-dihydroxy-3,5,8a,11-tetramethyl-2,9-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a,11a,11b-tetradecahydro-7,8-epoxybenzo[4,5]cyclobuta[7,8]cycloocta[1,2 -b]furan-6-yl butanoate [ACD/IUPAC Name]
(3R,3aS,4S,4aS,5S,6R,7R,8R,8aR,9aS,11aS,11bS)-4-Acetoxy-3a,5-dihydroxy-3,5,8a,11-tetramethyl-2,9-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a,11a,11b-tetradecahydro-7,8-epoxybenzo[4,5]cyclobuta[7,8]cycloocta[1,2 -b]furan-6-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (3R,3aS,4S,4aS,5S,6R,7R,8R,8aR,9aS,11aS,11bS)-4-acétoxy-3a,5-dihydroxy-3,5,8a,11-tétraméthyl-2,9-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a,11a,11b-tétradécahydro-7,8-époxybenzo[4,5]cyclobuta[7,8] cycloocta[1,2-b]furan-6-yle [French] [ACD/IUPAC Name]
Butanoic acid, (3R,3aS,4S,4aS,5S,6R,7R,8R,8aR,9aS,11aS,11bS)-4-(acetyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,9a,11a,11b-tetradecahydro-3a,5-dihydroxy-3,5,8a,11-tetramethyl-2,9-dioxo-7,8-epoxybenzo[4,5]cyclobut a[7,8]cycloocta[1,2-b]furan-6-yl ester [ACD/Index Name]
cyclobutenbriarein A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 203.1±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.27
ACD/KOC (pH 5.5): 418.46
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.27
ACD/KOC (pH 7.4): 418.44
Polar Surface Area: 149 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 366.6±5.0 cm3

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