ChemSpider 2D Image | (3E)-4-[(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-oxabicyclo[4.1.0]hept-1-yl]-3-buten-2-one | C18H28O9

(3E)-4-[(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-oxabicyclo[4.1.0]hept-1-yl]-3-buten-2-one

  • Molecular FormulaC18H28O9
  • Average mass388.409 Da
  • Monoisotopic mass388.173340 Da
  • ChemSpider ID28283654

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3E)-4-[(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-oxabicyclo[4.1.0]hept-1-yl]-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-[(1S,3R,4R,6R)-4-Hydroxy-2,2,6-trimethyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-7-oxabicyclo[4.1.0]hept-1-yl]-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-[(1S,3R,4R,6R)-4-Hydroxy-2,2,6-triméthyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tétrahydroxytétrahydro-2H-pyran-2-yl]oxy}-7-oxabicyclo[4.1.0]hept-1-yl]-3-butén-2-one [French] [ACD/IUPAC Name]
3b-hydroxy-5a,6a-epoxy-b-ionone-2a-O-b-D-glucopyranoside

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 202.5±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.84
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.84
Polar Surface Area: 149 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 269.5±5.0 cm3

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