ChemSpider 2D Image | (3R,4S)-14-Chloro-7-(1-naphthylmethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,7-benzoxazacyclotetradecine-3,4-diol | C27H32ClNO3

(3R,4S)-14-Chloro-7-(1-naphthylmethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,7-benzoxazacyclotetradecine-3,4-diol

  • Molecular FormulaC27H32ClNO3
  • Average mass454.001 Da
  • Monoisotopic mass453.207062 Da
  • ChemSpider ID80830678

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-14-Chlor-7-(1-naphthylmethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,7-benzoxazacyclotetradecin-3,4-diol [German] [ACD/IUPAC Name]
(3R,4S)-14-Chloro-7-(1-naphthylmethyl)-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,7-benzoxazacyclotetradecine-3,4-diol [ACD/IUPAC Name]
(3R,4S)-14-Chloro-7-(1-naphtylméthyl)-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,7-benzoxazacyclotétradécine-3,4-diol [French] [ACD/IUPAC Name]
2H-1,7-Benzoxaazacyclotetradecine-3,4-diol, 14-chloro-3,4,5,6,7,8,9,10,11,12-decahydro-7-(1-naphthalenylmethyl)-, (3R,4S)- [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: 625.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.9±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 753.30
ACD/KOC (pH 7.4): 2366.74
Polar Surface Area: 53 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 378.6±3.0 cm3

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