ChemSpider 2D Image | {(3R,4R,4aS,16aR)-1,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate | C34H26O22

{(3R,4R,4aS,16aR)-1,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC34H26O22
  • Average mass786.557 Da
  • Monoisotopic mass786.091553 Da
  • ChemSpider ID8923166

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{(3R,4R,4aS,16aR)-1,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
{(3R,4R,4aS,16aR)-1,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de {(3R,4R,4aS,16aR)-1,8,9,10,11,12,13-heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxécin-3-yl}méthyl e [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, [(3R,4R,4aS,16aR)-3,4,4a,6,15,16a-hexahydro-1,8,9,10,11,12,13-heptahydroxy-6,15-dioxo-4-[(3,4,5-trihydroxybenzoyl)oxy]-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl]m ethyl ester [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1393.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 221.7±3.0 kJ/mol
Flash Point: 435.0±27.8 °C
Index of Refraction: 1.899
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.68
ACD/KOC (pH 5.5): 509.48
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 255.60
Polar Surface Area: 377 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 190.8±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

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