ChemSpider 2D Image | 3-{[(1R,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]oxy}-5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyc lo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}methyl)phenol | C37H52O11

3-{[(1R,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]oxy}-5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyc lo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)phenol

  • Molecular FormulaC37H52O11
  • Average mass672.802 Da
  • Monoisotopic mass672.350952 Da
  • ChemSpider ID24648063

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

3-{[(1R,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]oxy}-5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyc lo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)phenol [German] [ACD/IUPAC Name]
3-{[(1R,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]oxy}-5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyc lo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)phenol [ACD/IUPAC Name]
3-{[(1R,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]oxy}-5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyc lo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}méthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 3-[[(3R,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]oxy]-5-[[[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epox y-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]methyl]- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 172.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55473.65
ACD/KOC (pH 5.5): 86570.29
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54438.86
ACD/KOC (pH 7.4): 84955.42
Polar Surface Area: 113 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 508.0±5.0 cm3

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