ChemSpider 2D Image | (3R,6'R)-4',5'-Didehydro-5',6'-dihydro-beta,beta-carotene-3,3'-diol | C40H56O2

(3R,6'R)-4',5'-Didehydro-5',6'-dihydro-β,β-carotene-3,3'-diol

  • Molecular FormulaC40H56O2
  • Average mass568.871 Da
  • Monoisotopic mass568.428040 Da
  • ChemSpider ID4938343
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3R,6'R)-4',5'-Didehydro-5',6'-dihydro-β,β-carotene-3,3'-diol [ACD/IUPAC Name]
(3R,6'R)-4',5'-Didéhydro-5',6'-dihydro-β,β-carotène-3,3'-diol [French] [ACD/IUPAC Name]
(3R,6'R)-4',5'-Didehydro-5',6'-dihydro-β,β-carotin-3,3'-diol [German] [ACD/IUPAC Name]
127-40-2 [RN]
β,β-Carotene-3,3'-diol, 4,5-didehydro-5,6-dihydro-, (3'R,6R)- [ACD/Index Name]
3,3'-Dihydroxy-α-carotene
trans-Lutein
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
(3R,3'R)-β,β-CAROTENE-3,3'-DIOL, LUTEIN
(3R,3'R,6'R)-Lutein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 59193 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 702.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 269.1±27.5 °C
Index of Refraction: 1.583
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.78
ACD/LogD (pH 5.5): 10.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 40 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 566.1±3.0 cm3

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