ChemSpider 2D Image | (1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)-2,6-Diacetoxy-6a-hydroxy-4,4,10,12b-tetramethyl-7,12-dioxo-1,2,3,4,4a,5,6,6a,7,8,11,12,12a,12b-tetradecahydrocycloocta[a]naphthalene-1,3-diyl dibenzoate | C38H42O11

(1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)-2,6-Diacetoxy-6a-hydroxy-4,4,10,12b-tetramethyl-7,12-dioxo-1,2,3,4,4a,5,6,6a,7,8,11,12,12a,12b-tetradecahydrocycloocta[a]naphthalene-1,3-diyl dibenzoate

  • Molecular FormulaC38H42O11
  • Average mass674.734 Da
  • Monoisotopic mass674.272705 Da
  • ChemSpider ID9540838

  • 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

(1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)-2,6-Diacetoxy-6a-hydroxy-4,4,10,12b-tetramethyl-7,12-dioxo-1,2,3,4,4a,5,6,6a,7,8,11,12,12a,12b-tetradecahydrocycloocta[a]naphthalene-1,3-diyl dibenzoate [ACD/IUPAC Name]
(1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)-2,6-Diacetoxy-6a-hydroxy-4,4,10,12b-tetramethyl-7,12-dioxo-1,2,3,4,4a,5,6,6a,7,8,11,12,12a,12b-tetradecahydrocycloocta[a]naphthalin-1,3-diyl-dibenzoat [German] [ACD/IUPAC Name]
Cycloocta[a]naphthalene-7,12-dione, 2,6-bis(acetyloxy)-1,3-bis(benzoyloxy)-1,2,3,4,4a,5,6,6a,8,11,12a,12b-dodecahydro-6a-hydroxy-4,4,10,12b-tetramethyl-, (1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)- [ACD/Index Name]
Dibenzoate de (1R,2S,3S,4aS,6R,6aR,9Z,12aR,12bS)-2,6-diacétoxy-6a-hydroxy-4,4,10,12b-tétraméthyl-7,12-dioxo-1,2,3,4,4a,5,6,6a,7,8,11,12,12a,12b-tétradécahydrocycloocta[a]naphtalène-1,3-diyle [French] [ACD/IUPAC 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: 745.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 225.5±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 174.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13019.86
ACD/KOC (pH 5.5): 30677.72
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13015.17
ACD/KOC (pH 7.4): 30666.67
Polar Surface Area: 160 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 514.8±5.0 cm3

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