ChemSpider 2D Image | (2S,8'R)-7-Chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(3-methyl-2-buten-1-yl)-8',9'-dihydro-2'H,3H-spiro[1-benzofuran-2,7'-pyrimido[4,5-b]quinoline]-2',3,4',6'(1'H,3'H)-tetrone | C27H26ClN3O7

(2S,8'R)-7-Chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(3-methyl-2-buten-1-yl)-8',9'-dihydro-2'H,3H-spiro[1-benzofuran-2,7'-pyrimido[4,5-b]quinoline]-2',3,4',6'(1'H,3'H)-tetrone

  • Molecular FormulaC27H26ClN3O7
  • Average mass539.964 Da
  • Monoisotopic mass539.145935 Da
  • ChemSpider ID71292593

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,8'R)-7-Chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(3-methyl-2-buten-1-yl)-8',9'-dihydro-2'H,3H-spiro[1-benzofuran-2,7'-pyrimido[4,5-b]quinoline]-2',3,4',6'(1'H,3'H)-tetrone [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),7'(2'H)-pyrimido[4,5-b]quinoline]-2',3,4',6'(1'H,3'H)-tetrone, 7-chloro-8',9'-dihydro-4,6-dimethoxy-1',8'-dimethyl-3'-(3-methyl-2-buten-1-yl)-, (2S,8'R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 745.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.4±35.7 °C
Index of Refraction: 1.657
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3361.23
ACD/KOC (pH 5.5): 11637.57
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3361.23
ACD/KOC (pH 7.4): 11637.57
Polar Surface Area: 115 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 367.2±5.0 cm3

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