ChemSpider 2D Image | (9cis,13cis)-O~15~-{(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}retinoic acid | C49H76O3

(9cis,13cis)-O15-{(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}retinoic acid

  • Molecular FormulaC49H76O3
  • Average mass713.126 Da
  • Monoisotopic mass712.579468 Da
  • ChemSpider ID4945231
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(9cis,13cis)-O15-{(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}retinoic acid [ACD/IUPAC Name]
(9cis,13cis)-O15-{(2R)-2,5,7,8-Tétraméthyl-2-[(4R,8R)-4,8,12-triméthyltridécyl]-3,4-dihydro-2H-chromén-6-yl}rétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, O15-[(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl]-, (9cis,13cis)- [ACD/Index Name]
(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]-3,4-DIHYDRO-1-BENZOPYRAN-6-YL (2Z,4E,6Z,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENOATE
40516-49-2 [RN]
Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R-(2R*(4R*,8R*)))-
Tocopheryl retinoate
Toco-retinoate
α-Tocopheryl retinoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 761.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 339.8±27.5 °C
Index of Refraction: 1.524
Molar Refractivity: 227.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 19.08
ACD/LogD (pH 5.5): 16.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 36 Å2
Polarizability: 90.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 743.0±3.0 cm3

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