ChemSpider 2D Image | (3aS,5aR,6S)-6-Hydroxy-3a-(hydroxymethyl)-1-[(2S)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde | C20H28O4

(3aS,5aR,6S)-6-Hydroxy-3a-(hydroxymethyl)-1-[(2S)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID28502369

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,6S)-6-Hydroxy-3a-(hydroxymethyl)-1-[(2S)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(3aS,5aR,6S)-6-Hydroxy-3a-(hydroxymethyl)-1-[(2S)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde [ACD/IUPAC Name]
(3aS,5aR,6S)-6-Hydroxy-3a-(hydroxyméthyl)-1-[(2S)-1-hydroxy-2-propanyl]-5a-méthyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7-octahydro-6-hydroxy-3a-(hydroxymethyl)-1-[(1S)-2-hydroxy-1-methylethyl]-5a-methyl-, (3aS,5aR,6S)- [ACD/Index Name]
Sarcodonin I

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 304.1±25.2 °C
Index of Refraction: 1.594
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.36
ACD/KOC (pH 5.5): 279.45
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.36
ACD/KOC (pH 7.4): 279.45
Polar Surface Area: 78 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 271.8±5.0 cm3

Click to predict properties on the Chemicalize site


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