ChemSpider 2D Image | (1aR,2E,4aR,6S,7S,7aR,8R,9S,11aS)-4a-Hydroxy-1,1,3,6-tetramethyl-4-oxo-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxirane]-7,8-diyl dibenzoate | C34H38O7

(1aR,2E,4aR,6S,7S,7aR,8R,9S,11aS)-4a-Hydroxy-1,1,3,6-tetramethyl-4-oxo-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxirane]-7,8-diyl dibenzoate

  • Molecular FormulaC34H38O7
  • Average mass558.661 Da
  • Monoisotopic mass558.261780 Da
  • ChemSpider ID58132743

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,2E,4aR,6S,7S,7aR,8R,9S,11aS)-4a-Hydroxy-1,1,3,6-tetramethyl-4-oxo-1,1a,4,4a,5,6,7,7a,8,10,11,11a-dodecahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxirane]-7,8-diyl dibenzoate [ACD/IUPAC Name]
Spiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2'-oxiran]-4(1H)-one, 7,8-bis(benzoyloxy)-1a,4a,5,6,7,7a,8,10,11,11a-decahydro-4a-hydroxy-1,1,3,6-tetramethyl-, (1aR,2E,4aR,6S,7S,7aR,8R,9S,11aS)- [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: 683.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 215.7±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 151.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 81617.04
ACD/KOC (pH 5.5): 114138.50
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81613.19
ACD/KOC (pH 7.4): 114133.12
Polar Surface Area: 102 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 435.8±5.0 cm3

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