ChemSpider 2D Image | (1R)-1,2-Anhydro-1-{(2R,3S,4a'S,5R,6'S,8a'R)-5-[(benzyloxy)methyl]-3,4a'-dimethyloctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-6'-yl}-5,6-dideoxy-4-C-methyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-o xoethylidene}-D-xylo-hexitol | C34H50O9

(1R)-1,2-Anhydro-1-{(2R,3S,4a'S,5R,6'S,8a'R)-5-[(benzyloxy)methyl]-3,4a'-dimethyloctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-6'-yl}-5,6-dideoxy-4-C-methyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-o xoethylidene}-D-xylo-hexitol

  • Molecular FormulaC34H50O9
  • Average mass602.755 Da
  • Monoisotopic mass602.345459 Da
  • ChemSpider ID9448445

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R)-1,2-Anhydro-1-{(2R,3S,4a'S,5R,6'S,8a'R)-5-[(benzyloxy)methyl]-3,4a'-dimethyloctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-6'-yl}-5,6-dideoxy-4-C-methyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-o xoethylidene}-D-xylo-hexitol [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 219.4±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 161.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10040.86
ACD/KOC (pH 5.5): 25471.67
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10040.85
ACD/KOC (pH 7.4): 25471.64
Polar Surface Area: 116 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 496.5±5.0 cm3

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