ChemSpider 2D Image | (3R,4R,5R,6S)-8-(3-Methylbutyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,8-benzoxazacyclotetradecine-3,4,5,6-tetrol | C21H35NO5

(3R,4R,5R,6S)-8-(3-Methylbutyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,8-benzoxazacyclotetradecine-3,4,5,6-tetrol

  • Molecular FormulaC21H35NO5
  • Average mass381.506 Da
  • Monoisotopic mass381.251526 Da
  • ChemSpider ID80827750

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4R,5R,6S)-8-(3-Methylbutyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,8-benzoxazacyclotetradecin-3,4,5,6-tetrol [German] [ACD/IUPAC Name]
(3R,4R,5R,6S)-8-(3-Methylbutyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,8-benzoxazacyclotetradecine-3,4,5,6-tetrol [ACD/IUPAC Name]
(3R,4R,5R,6S)-8-(3-Méthylbutyl)-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,8-benzoxazacyclotétradécine-3,4,5,6-tétrol [French] [ACD/IUPAC Name]
2H-1,8-Benzoxaazacyclotetradecine-3,4,5,6-tetrol, 3,4,5,6,7,8,9,10,11,12-decahydro-8-(3-methylbutyl)-, (3R,4R,5R,6S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.2±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 26.64
Polar Surface Area: 93 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 335.7±3.0 cm3

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