ChemSpider 2D Image | (1R,11R)-16-Hydroxy-2,12,21-trioxahexacyclo[9.9.1.1~1,13~.1~3,7~.0~11,23~.0~17,22~]tricosa-3(23),4,6,9,13(22),14,16-heptaene-8,18-dione | C20H12O6

(1R,11R)-16-Hydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13(22),14,16-heptaene-8,18-dione

  • Molecular FormulaC20H12O6
  • Average mass348.306 Da
  • Monoisotopic mass348.063385 Da
  • ChemSpider ID24689519

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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(1R,11R)-16-Hydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13(22),14,16-heptaen-8,18-dion [German] [ACD/IUPAC Name]
(1R,11R)-16-Hydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13(22),14,16-heptaene-8,18-dione [ACD/IUPAC Name]
(1R,11R)-16-Hydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13(22),14,16-heptaène-8,18-dione [French] [ACD/IUPAC Name]
4H,11H-6a,13a-Epoxydinaphtho[1,8-bc:1',8'-fg][1,5]dioxocin-4,11-dione, 5,6-dihydro-3-hydroxy-, (6aR,13aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455995/
preussomerin EG1

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

Density: 1.7±0.1 g/cm3
Boiling Point: 699.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 262.7±25.0 °C
Index of Refraction: 1.783
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.71
ACD/KOC (pH 5.5): 1921.60
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 231.04
ACD/KOC (pH 7.4): 1633.95
Polar Surface Area: 82 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 90.6±5.0 dyne/cm
Molar Volume: 207.4±5.0 cm3

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