ChemSpider 2D Image | capsorubin | C40H56O4

capsorubin

  • Molecular FormulaC40H56O4
  • Average mass600.870 Da
  • Monoisotopic mass600.417847 Da
  • ChemSpider ID4444641
  • 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

(3S,3'S,5R,5'R)-3,3'-Dihydroxy-κ,κ-carotene-6,6'-dione [ACD/IUPAC Name]
(3S,3'S,5R,5'R)-3,3'-Dihydroxy-κ,κ-carotène-6,6'-dione [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R)-3,3'-Dihydroxy-κ,κ-carotin-6,6'-dion [German] [ACD/IUPAC Name]
(3S,5R,3'S,5'R)-3,3'-Dihydroxy-k,k-carotene-6,6'-dione
207-425-2 [EINECS]
470-38-2 [RN]
capsorubin
κ,κ-Carotene-6,6'-dione, 3,3'-dihydroxy-, (3S,3'S,5R,5'R)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
(3S,5R,3'S,5'R)-3,3'-dihydroxy-κ,κ-carotene-6,6'-dione
More...

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

805VAB3L0H [DBID]
C08585 [DBID]
UNII:805VAB3L0H [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 416.4±29.4 °C
Index of Refraction: 1.542
Molar Refractivity: 186.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 206502.22
ACD/KOC (pH 5.5): 221819.02
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 206502.22
ACD/KOC (pH 7.4): 221819.02
Polar Surface Area: 75 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 590.9±3.0 cm3

Click to predict properties on the Chemicalize site






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