ChemSpider 2D Image | (1E,3S)-1-[(2R,3S,4S,4aR,6R,9aS)-4-Hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-butene-3,4-diyl bis(2,2-dimethylpropanoate) | C27H44O9

(1E,3S)-1-[(2R,3S,4S,4aR,6R,9aS)-4-Hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-butene-3,4-diyl bis(2,2-dimethylpropanoate)

  • Molecular FormulaC27H44O9
  • Average mass512.633 Da
  • Monoisotopic mass512.298523 Da
  • ChemSpider ID9343288

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1E,3S)-1-[(2R,3S,4S,4aR,6R,9aS)-4-Hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-buten-3,4-diyl-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
(1E,3S)-1-[(2R,3S,4S,4aR,6R,9aS)-4-Hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-butene-3,4-diyl bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de (1E,3S)-1-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-méthoxy-2-(2-méthoxyéthyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxépin-6-yl]-1-butène-3,4-diyle [French] [ACD/IUPAC Name]
D-arabino-D-altro-Pentadeca-3,6-dienitol, 5,10:9,13-dianhydro-3,4,6,7,8,14-hexadeoxy-12,15-di-O-methyl-, 1,2-bis(2,2-dimethylpropanoate), (3E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 179.5±23.6 °C
Index of Refraction: 1.509
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.41
ACD/KOC (pH 5.5): 2061.20
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.41
ACD/KOC (pH 7.4): 2061.19
Polar Surface Area: 110 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 452.0±5.0 cm3

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