ChemSpider 2D Image | (1S,4S,5S,6R,8S,9R,10S,12R,13R)-6-Hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl 3-[(4-methoxyphenyl)sulfanyl]benzoate | C29H34O8S

(1S,4S,5S,6R,8S,9R,10S,12R,13R)-6-Hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 3-[(4-methoxyphenyl)sulfanyl]benzoate

  • Molecular FormulaC29H34O8S
  • Average mass542.641 Da
  • Monoisotopic mass542.197449 Da
  • ChemSpider ID76820450

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4S,5S,6R,8S,9R,10S,12R,13R)-6-Hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl 3-[(4-methoxyphenyl)sulfanyl]benzoate [ACD/IUPAC Name]
(1S,4S,5S,6R,8S,9R,10S,12R,13R)-6-Hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-3-[(4-methoxyphenyl)sulfanyl]benzoat [German] [ACD/IUPAC Name]
3-[(4-Méthoxyphényl)sulfanyl]benzoate de (1S,4S,5S,6R,8S,9R,10S,12R,13R)-6-hydroxy-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-methoxyphenyl)thio]-, (3S,5aS,6S,7R,8aS,9R,10S,12R,12aR)-decahydro-7-hydroxy-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.6±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11070.70
ACD/KOC (pH 5.5): 27315.52
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11070.70
ACD/KOC (pH 7.4): 27315.52
Polar Surface Area: 118 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 399.6±5.0 cm3

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