ChemSpider 2D Image | (3R,5E,8S,9S,11E)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C19H22O7

(3R,5E,8S,9S,11E)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC19H22O7
  • Average mass362.374 Da
  • Monoisotopic mass362.136566 Da
  • ChemSpider ID25057105
  • 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,5E,8S,9S,11E)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3R,5E,8S,9S,11E)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3R,5E,8S,9S,11E)-8,9,16-Trihydroxy-14-méthoxy-3-méthyl-3,4,9,10-tétrahydro-1H-2-benzoxacyclotétradécine-1,7(8H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,9,10-tetrahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-, (3R,5E,8S,9S,11E)- [ACD/Index Name]
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 666.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 240.2±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.43
ACD/KOC (pH 5.5): 331.36
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 10.83
ACD/KOC (pH 7.4): 153.13
Polar Surface Area: 113 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 285.2±3.0 cm3

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