ChemSpider 2D Image | nakijinol B | C22H29NO3

nakijinol B

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID26387162
  • defined stereocentres - 4 of 4 defined stereocentres


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5,6-Benzoxazolediol, 7-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]- [ACD/Index Name]
7-{[(1R,2S,4aS,8aS)-1,2,4a-Trimethyl-5-methylendecahydro-1-naphthalinyl]methyl}-1,3-benzoxazol-5,6-diol [German] [ACD/IUPAC Name]
7-{[(1R,2S,4aS,8aS)-1,2,4a-Triméthyl-5-méthylènedécahydro-1-naphtalényl]méthyl}-1,3-benzoxazole-5,6-diol [French] [ACD/IUPAC Name]
7-{[(1R,2S,4aS,8aS)-1,2,4a-Trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,3-benzoxazole-5,6-diol [ACD/IUPAC Name]
nakijinol B
7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 486.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.3±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4011.32
ACD/KOC (pH 5.5): 11114.17
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 4626.84
ACD/KOC (pH 7.4): 12819.58
Polar Surface Area: 66 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 297.5±5.0 cm3

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