ChemSpider 2D Image | 15-deoxyoxalicine B | C30H33NO6

15-deoxyoxalicine B

  • Molecular FormulaC30H33NO6
  • Average mass503.586 Da
  • Monoisotopic mass503.230774 Da
  • ChemSpider ID40257830

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S,5'R,6'R,8a'R)-6'-Hydroxy-6'-isopropenyl-2',8a'-dimethyl-6-(3-pyridinyl)-4',4'',4a',5'',6',7',8',8a'-octahydro-3H,4H,6''H-dispiro[furo[3,2-c]pyran-2,1'-naphthalene-5',3''-pyran]-4,6''-dione [ACD/IUPAC Name]
15-deoxyoxalicine B
c5np90052B - 15-deoxyoxalicine B
Dispiro[4H-furo[3,2-c]pyran-2(3H),1'(5'H)-naphthalene-5',3''(6''H)-[2H]pyran]-4,6''-dione, 4',4'',4'a,5'',6',7',8',8'a-octahydro-6'-hydroxy-2',8'a-dimethyl-6'-(1-methylethenyl)-6-(3-pyridinyl)-, (2S,5 'R,6'R,8a'R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.9±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 938.93
ACD/KOC (pH 5.5): 4316.52
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1234.49
ACD/KOC (pH 7.4): 5675.31
Polar Surface Area: 95 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 381.8±5.0 cm3

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