ChemSpider 2D Image | (3a'R,5'S,5a'R,8a'S,8b'R)-N-[4-(Pentyloxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide | C29H41NO7

(3a'R,5'S,5a'R,8a'S,8b'R)-N-[4-(Pentyloxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide

  • Molecular FormulaC29H41NO7
  • Average mass515.638 Da
  • Monoisotopic mass515.288330 Da
  • ChemSpider ID21812516

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3a'R,5'S,5a'R,8a'S,8b'R)-N-[4-(Pentyloxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide [ACD/IUPAC Name]
(3a'R,5'S,5a'R,8a'S,8b'R)-N-[4-(pentyloxy)phenyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide (non-preferred 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: 687.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.5±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.44
ACD/LogD (pH 5.5): 8.13
ACD/BCF (pH 5.5): 893113.69
ACD/KOC (pH 5.5): 632737.06
ACD/LogD (pH 7.4): 8.13
ACD/BCF (pH 7.4): 893134.31
ACD/KOC (pH 7.4): 632751.69
Polar Surface Area: 84 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 414.7±5.0 cm3

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