ChemSpider 2D Image | (1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-9,10-Diacetoxy-2,3a,13-trihydroxy-2,5,8,8-tetramethyl-12-methylene-4-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11-diyl dibenzoate | C38H44O12

(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-9,10-Diacetoxy-2,3a,13-trihydroxy-2,5,8,8-tetramethyl-12-methylene-4-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11-diyl dibenzoate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID76788349
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-9,10-Diacetoxy-2,3a,13-trihydroxy-2,5,8,8-tetramethyl-12-methylen-4-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1,11-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-9,10-Diacetoxy-2,3a,13-trihydroxy-2,5,8,8-tetramethyl-12-methylene-4-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-1,11-diyl dibenzoate [ACD/IUPAC Name]
4H-Cyclopentacyclododecen-4-one, 9,10-bis(acetyloxy)-1,11-bis(benzoyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-2,3a,13-trihydroxy-2,5,8,8-tetramethyl-12-methylene-, (1R,2R,3aR,5S,6E,9S,10S,11S,1 3R,13aS)- [ACD/Index Name]
Dibenzoate de (1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-9,10-diacétoxy-2,3a,13-trihydroxy-2,5,8,8-tétraméthyl-12-méthylène-4-oxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodécahydro-1H-cyclopenta[12]annulène-1,11-d iyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 770.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 231.7±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 179.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1798.59
ACD/KOC (pH 5.5): 7438.37
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1798.36
ACD/KOC (pH 7.4): 7437.40
Polar Surface Area: 183 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 527.1±5.0 cm3

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