ChemSpider 2D Image | (3aS,5aR,10aR)-3a-(Hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde | C20H28O4

(3aS,5aR,10aR)-3a-(Hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID26632093

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,10aR)-3a-(Hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(3aS,5aR,10aR)-3a-(Hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde [ACD/IUPAC Name]
(3aS,5aR,10aR)-3a-(Hydroxyméthyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-méthyl-6-oxo-2,3,3a,4,5,5a,6,7,10,10a-décahydrocyclohepta[e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7,10,10a-decahydro-3a-(hydroxymethyl)-1-[(1R)-2-hydroxy-1-methylethyl]-5a-methyl-6-oxo-, (3aS,5aR,10aR)- [ACD/Index Name]
Scabronine K

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 283.2±26.6 °C
Index of Refraction: 1.569
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 249.25
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.65
ACD/KOC (pH 7.4): 249.25
Polar Surface Area: 75 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 278.2±5.0 cm3

Click to predict properties on the Chemicalize site


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