ChemSpider 2D Image | (1S,2S,4S,5R,6R,7S,8S,9S,12R)-7-(Benzyloxy)-2,12-dihydroxy-8-isobutoxy-6-(isobutoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5-diyl diacetate | C34H52O10

(1S,2S,4S,5R,6R,7S,8S,9S,12R)-7-(Benzyloxy)-2,12-dihydroxy-8-isobutoxy-6-(isobutoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,5-diyl diacetate

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID31118775

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,4S,5R,6R,7S,8S,9S,12R)-7-(Benzyloxy)-2,12-dihydroxy-8-isobutoxy-6-(isobutoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4,5-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,6R,7S,8S,9S,12R)-7-(Benzyloxy)-2,12-dihydroxy-8-isobutoxy-6-(isobutoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,5-diyl diacetate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-6,7,9,10-tetrol, octahydro-2,2,9-trimethyl-4-(2-methylpropoxy)-5a-[(2-methylpropoxy)methyl]-5-(phenylmethoxy)-, 6,7-diacetate, (3S,4S,5S,5aR,6R,7S,9S,9aS,10R)- [ACD/Index Name]
Diacétate de (1S,2S,4S,5R,6R,7S,8S,9S,12R)-7-(benzyloxy)-2,12-dihydroxy-8-isobutoxy-6-(isobutoxyméthyl)-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-4,5-diyle [French] [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: 662.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 197.5±25.0 °C
Index of Refraction: 1.544
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40465.18
ACD/KOC (pH 5.5): 69076.78
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40465.13
ACD/KOC (pH 7.4): 69076.71
Polar Surface Area: 130 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 519.4±5.0 cm3

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