ChemSpider 2D Image | (1S,2R,3R,4R)-5-(3-Methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yn-1-yl)-5-cyclohexene-1,2,3,4-tetrol | C16H22O4

(1S,2R,3R,4R)-5-(3-Methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yn-1-yl)-5-cyclohexene-1,2,3,4-tetrol

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID35516911

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3R,4R)-2-(3-Methyl-3-buten-1-in-1-yl)-5-(3-methyl-2-buten-1-yl)-5-cyclohexen-1,2,3,4-tetrol [German] [ACD/IUPAC Name]
(1S,2R,3R,4R)-5-(3-Methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yn-1-yl)-5-cyclohexene-1,2,3,4-tetrol [ACD/IUPAC Name]
(1S,2R,3R,4R)-5-(3-Méthyl-2-butén-1-yl)-2-(3-méthyl-3-butén-1-yn-1-yl)-5-cyclohexène-1,2,3,4-tétrol [French] [ACD/IUPAC Name]
5-Cyclohexene-1,2,3,4-tetrol, 5-(3-methyl-2-buten-1-yl)-2-(3-methyl-3-buten-1-yn-1-yl)-, (1S,2R,3R,4R)- [ACD/Index 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: 419.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 193.4±23.3 °C
Index of Refraction: 1.584
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.17
ACD/KOC (pH 5.5): 707.13
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.16
ACD/KOC (pH 7.4): 707.08
Polar Surface Area: 81 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 230.4±5.0 cm3

Click to predict properties on the Chemicalize site


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