ChemSpider 2D Image | 3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one | C29H37NO4S

3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

  • Molecular FormulaC29H37NO4S
  • Average mass495.673 Da
  • Monoisotopic mass495.244324 Da
  • ChemSpider ID16744129

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-3-{[4-Amino-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-3-{[4-Amino-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-3-{[4-Amino-5-méthyl-2-(2-méthyl-2-propanyl)phényl]sulfanyl}-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphényl)éthyl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 3-[[4-amino-2-(1,1-dimethylethyl)-5-methylphenyl]thio]-6-cyclopentyl-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-, (6S)- [ACD/Index Name]
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5H-pyran-2-one
NH1

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

LI7 [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: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1332.27
ACD/KOC (pH 5.5): 3021.07
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 53.05
Polar Surface Area: 118 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 396.6±5.0 cm3

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