ChemSpider 2D Image | (3R,5Z,7S,8R,11Z)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one | C18H22O6

(3R,5Z,7S,8R,11Z)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one

  • Molecular FormulaC18H22O6
  • Average mass334.364 Da
  • Monoisotopic mass334.141632 Da
  • ChemSpider ID80795646

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,5Z,7S,8R,11Z)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-on [German] [ACD/IUPAC Name]
(3R,5Z,7S,8R,11Z)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one [ACD/IUPAC Name]
(3R,5Z,7S,8R,11Z)-7,8,14,16-Tétrahydroxy-3-méthyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotétradécin-1-one [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1-one, 3,4,7,8,9,10-hexahydro-7,8,14,16-tetrahydroxy-3-methyl-, (3R,5Z,7S,8R,11Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 230.3±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.68
ACD/KOC (pH 5.5): 1000.77
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 53.81
ACD/KOC (pH 7.4): 491.00
Polar Surface Area: 107 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 263.1±3.0 cm3

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