ChemSpider 2D Image | (3-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]-2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10 .3.1.0~4,13~.0~8,13~]hexadec-10-yl]methyl}propoxy)acetic acid | C36H56O11

(3-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10 .3.1.04,13.08,13]hexadec-10-yl]methyl}propoxy)acetic acid

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID8093405

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(3-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10 .3.1.04,13.08,13]hexadec-10-yl]methyl}propoxy)acetic acid [ACD/IUPAC Name]
(3-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10 .3.1.04,13.08,13]hexadec-10-yl]methyl}propoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[3-[(3S,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]-2-[[(3S,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-ep oxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]methyl]propoxy]- [ACD/Index Name]
Acide (3-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]-2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracy
 clo[10.3.1.04,13.08,13]hexadéc-10-yl]méthyl}propoxy)acétique [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: 712.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 113.5±6.0 kJ/mol
Flash Point: 214.9±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 149.16
ACD/KOC (pH 5.5): 331.55
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 10.45
Polar Surface Area: 120 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 522.5±5.0 cm3

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