ChemSpider 2D Image | 2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-pentyl-3-(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]oxy}ethoxy)phenol | C38H56O7

2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-pentyl-3-(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]oxy}ethoxy)phenol

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID129225509

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-pentyl-3-(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]oxy}ethoxy)phenol [German] [ACD/IUPAC Name]
2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-pentyl-3-(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]oxy}ethoxy)phenol [ACD/IUPAC Name]
2-[(1R,6R)-6-Isopropényl-3-méthyl-2-cyclohexén-1-yl]-5-pentyl-3-(2-{[(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]oxy}éthoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 3-[2-[[(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]oxy]ethoxy]-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-p entyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 357.4±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 175.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.71
ACD/LogD (pH 5.5): 10.06
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7106433.00
ACD/LogD (pH 7.4): 10.06
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7073038.50
Polar Surface Area: 76 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 541.4±5.0 cm3

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