Found 1 result

Search term: 78440762 (Found by CSID)
ChemSpider 2D Image | (1S,2S,5R,6S)-6-[(1E)-2-Carboxy-3-hydroxy-1-propen-1-yl]-2-hydroxy-5-isopropyl-2-(methoxymethyl)cyclohexanecarboxylic acid | C16H26O7

(1S,2S,5R,6S)-6-[(1E)-2-Carboxy-3-hydroxy-1-propen-1-yl]-2-hydroxy-5-isopropyl-2-(methoxymethyl)cyclohexanecarboxylic acid

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID78440762

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,5R,6S)-6-[(1E)-2-Carboxy-3-hydroxy-1-propen-1-yl]-2-hydroxy-5-isopropyl-2-(methoxymethyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,5R,6S)-6-[(1E)-2-Carboxy-3-hydroxy-1-propen-1-yl]-2-hydroxy-5-isopropyl-2-(methoxymethyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2S,5R,6S)-6-[(1E)-2-carboxy-3-hydroxy-1-propén-1-yl]-2-hydroxy-5-isopropyl-2-(méthoxyméthyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 6-[(1E)-2-carboxy-3-hydroxy-1-propen-1-yl]-2-hydroxy-2-(methoxymethyl)-5-(1-methylethyl)-, (1S,2S,5R,6S)- [ACD/Index Name]
Xylaric acid B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 200.9±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 254.5±3.0 cm3

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