ChemSpider 2D Image | (5aR,6S,6aS)-3-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid | C29H31NO6S

(5aR,6S,6aS)-3-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid

  • Molecular FormulaC29H31NO6S
  • Average mass521.625 Da
  • Monoisotopic mass521.187195 Da
  • ChemSpider ID61712482

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5aR,6S,6aS)-3-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridin-6-carbonsäure [German] [ACD/IUPAC Name]
(5aR,6S,6aS)-3-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-3-biphenylyl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid [ACD/IUPAC Name]
1544739-75-4 [RN]
Acide (5aR,6S,6aS)-3-({2',6'-diméthyl-4'-[3-(méthylsulfonyl)propoxy]-3-biphénylyl}méthoxy)-5,5a,6,6a-tétrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylique [French] [ACD/IUPAC Name]
Cyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid, 3-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-5,5a,6,6a-tetrahydro-, (5aR,6S,6aS)- [ACD/Index Name]
(5ar,6s,6as)-3-({2',6'-Dimethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-Biphenyl]-3-Yl}methoxy)-5,5a,6,6a-Tetrahydrocyclopropa[4,5]cyclopenta[1,2-C]pyridine-6-Carboxylic Acid
MK6
MK-8666

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

11612L5SPI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.4±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 99.57
ACD/KOC (pH 5.5): 394.61
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 111 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 399.9±3.0 cm3

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