ChemSpider 2D Image | rhinomilisin I | C15H21ClO5

rhinomilisin I

  • Molecular FormulaC15H21ClO5
  • Average mass316.777 Da
  • Monoisotopic mass316.107758 Da
  • ChemSpider ID74832034

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,5R,8S,8aS)-8-[(1S)-1-Carboxyethyl]-5-(chlormethyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(4aS,5R,8S,8aS)-8-[(1S)-1-Carboxyethyl]-5-(chloromethyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthaleneacetic acid, 7-carboxy-4-(chloromethyl)-1,2,3,4,4a,5,6,8a-octahydro-4-hydroxy-α-methyl-, (αS,1S,4R,4aS,8aS)- [ACD/Index Name]
Acide (4aS,5R,8S,8aS)-8-[(1S)-1-carboxyéthyl]-5-(chlorométhyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
rhinomilisin I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 283.7±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.53
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 236.6±3.0 cm3

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