ChemSpider 2D Image | (2S,3S,4S,5R,6S)-4-(Benzyloxy)-5-hydroxy-2-methyl-6-{[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methoxy}tetrahydro-2H-pyran-3-yl benzoate (non-pre ferred name) | C32H40O11

(2S,3S,4S,5R,6S)-4-(Benzyloxy)-5-hydroxy-2-methyl-6-{[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methoxy}tetrahydro-2H-pyran-3-yl benzoate (non-pre ferred name)

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID9094342

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3S,4S,5R,6S)-4-(Benzyloxy)-5-hydroxy-2-methyl-6-{[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methoxy}tetrahydro-2H-pyran-3-yl benzoate (non-pre ferred name) [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-4-(Benzyloxy)-5-hydroxy-2-methyl-6-{[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methoxy}tetrahydro-2H-pyran-3-yl-benzoat (non-pref erred name) [German] [ACD/IUPAC Name]
Benzoate de (2S,3S,4S,5R,6S)-4-(benzyloxy)-5-hydroxy-2-méthyl-6-{[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tétraméthyltétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]méthoxy}tétrahydro-2H-pyran-3-yle (non -preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 216.0±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35561.62
ACD/KOC (pH 5.5): 62976.16
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35561.42
ACD/KOC (pH 7.4): 62975.82
Polar Surface Area: 120 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 454.6±5.0 cm3

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