ChemSpider 2D Image | (9R,10R)-3-(Hydroxymethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) | C37H44O13

(9R,10R)-3-(Hydroxymethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate)

  • Molecular FormulaC37H44O13
  • Average mass696.737 Da
  • Monoisotopic mass696.278198 Da
  • ChemSpider ID4981751

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(9R,10R)-3-(Hydroxymethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9,10-diyl-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat) [German] [ACD/IUPAC Name]
(9R,10R)-3-(Hydroxymethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (9R,10R)-9,10-dihydro-3-(hydroxymethyl)-5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl ester [ACD/Index Name]
Bis(4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) de (9R,10R)-3-(hydroxyméthyl)-5-méthoxy-4,8,8-triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromène-9,10-diyle [French] [ACD/IUPAC Name]
(3'R, 4'R)-3-Hydroxymethyl-3', 4'-di-O-(S)-camphanoyl-5-methoxy-4-methyl-(+)-cis-khellactone

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

AIDS336121 [DBID]
AIDS-336121 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 796.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 244.8±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 171.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.91
ACD/KOC (pH 5.5): 1700.83
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.91
ACD/KOC (pH 7.4): 1700.83
Polar Surface Area: 170 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 498.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement