ChemSpider 2D Image | ananolignan I | C29H36O10

ananolignan I

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID26334442
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5R,6S,7R,8R)-5-Acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl butyrate [ACD/IUPAC Name]
(5R,6S,7R,8R)-5-Acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-ylbutyrat [German] [ACD/IUPAC Name]
ananolignan I
Butanoic acid, (5R,6S,7R,8R)-5-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl ester [ACD/Index Name]
Butyrate de (5R,6S,7R,8R)-5-acétoxy-1,2,3,13-tétraméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67446

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 259.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1451.11
ACD/KOC (pH 5.5): 6378.86
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1451.11
ACD/KOC (pH 7.4): 6378.86
Polar Surface Area: 108 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 429.5±5.0 cm3

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