ChemSpider 2D Image | 2-Methyl-2-propanyl (2R,4a'S,5'R,10b'S)-8'-(3-hydroxypropoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate | C30H45NO7

2-Methyl-2-propanyl (2R,4a'S,5'R,10b'S)-8'-(3-hydroxypropoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate

  • Molecular FormulaC30H45NO7
  • Average mass531.681 Da
  • Monoisotopic mass531.319580 Da
  • ChemSpider ID60582481

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Methyl-2-propanyl (2R,4a'S,5'R,10b'S)-8'-(3-hydroxypropoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-4a',10b'-dihydro-4H,4'H,5'H-spiro[1,4-oxazinane-2,3'-pyrano[3,2-c]chromene]-4-carboxylate [ACD/IUPAC Name]
Spiro[morpholine-2,3'(4'H)-[2H,5H]pyrano[3,2-c][1]benzopyran]-4-carboxylic acid, 4'a,10'b-dihydro-8'-(3-hydroxypropoxy)-5'-methyl-5'-(4-methyl-3-penten-1-yl)-, 1,1-dimethylethyl ester, (2R,4a'S,5'R,10 b'S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 23938.03
ACD/KOC (pH 5.5): 47439.16
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 23938.03
ACD/KOC (pH 7.4): 47439.16
Polar Surface Area: 87 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 449.8±5.0 cm3

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