ChemSpider 2D Image | 3-[(2,5-Dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl)sulfanyl]benzoic acid | C28H34O4S

3-[(2,5-Dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl)sulfanyl]benzoic acid

  • Molecular FormulaC28H34O4S
  • Average mass466.632 Da
  • Monoisotopic mass466.217773 Da
  • ChemSpider ID24642689

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(2,5-Dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl)sulfanyl]benzoic acid [ACD/IUPAC Name]
3-[(2,5-Dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}phenyl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
Acide 3-[(2,5-dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}phényl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2,5-dihydroxy-3-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]phenyl]thio]- [ACD/Index 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: 642.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.3±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 23814.37
ACD/KOC (pH 5.5): 16132.89
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 1031.82
ACD/KOC (pH 7.4): 699.00
Polar Surface Area: 103 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 369.0±5.0 cm3

Click to predict properties on the Chemicalize site


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