ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-Diacetoxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0~1,12~.0~3,10~.0~4,7~]octadec-12-en-2-yl benzoate | C31H36O11

(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-Diacetoxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID10235778

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-Diacetoxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-Diacetoxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl-benzoat [German] [ACD/IUPAC Name]
1H-5,8a-(Methanooxymethano)cyclopenta[6,7]naphth[2,1-b]oxet-12-one, 7,9b-bis(acetyloxy)-9-(benzoyloxy)-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-4,5-dihydroxy-4a,6,10,10-tetramethyl-, (2aR,4S,4aS,5S,7S,8aS,9S ,9aR,9bS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-diacétoxy-9,11-dihydroxy-10,13,16,16-tétraméthyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadéc-12-én-2-yle [French] [ACD/IUPAC Name]
(2aR,4S,4aS,5S,7S,8aS,9S,9aR,9bS)-7,9b-bis(acetyloxy)-4,5-dihydroxy-4a,6,10,10-tetramethyl-12-oxo-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-1H-5,8a-(methanooxymethano)cyclopenta[6,7]naphtho[2,1-b]oxet-9-yl benzoate
13-O-acetyl wallifoliol
1H-5,8a-(methanooxymethano)cyclopenta[6,7]naphth[2,1-b]oxet-12-one, 7,9b-bis(acetyloxy)-9-(benzoyloxy)-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-4,5-dihydroxy-4a,6,10,10-tetramethyl-, (2aR,4S,4aS,5S,7S,8aS,9S,9aR,9bS)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 226.6±26.4 °C
Index of Refraction: 1.614
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.51
ACD/KOC (pH 5.5): 1618.08
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.46
ACD/KOC (pH 7.4): 1617.70
Polar Surface Area: 155 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 412.9±5.0 cm3

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