ChemSpider 2D Image | (2S,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-hydroxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromene-5,10,11-triol | C23H26O9

(2S,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-hydroxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromene-5,10,11-triol

  • Molecular FormulaC23H26O9
  • Average mass446.447 Da
  • Monoisotopic mass446.157684 Da
  • ChemSpider ID23310895

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-hydroxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-5,10,11-triol [German] [ACD/IUPAC Name]
(2S,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxymethyl)-2-(4-hydroxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromene-5,10,11-triol [ACD/IUPAC Name]
(2S,7aS,9R,10S,11S,11aR,12aS)-9-(Hydroxyméthyl)-2-(4-hydroxyphényl)-4,6-diméthyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxépino[5,6,7-de]chromène-5,10,11-triol [French] [ACD/IUPAC Name]
2H,9H-Dipyrano[2,3-b:4',3',2'-ef][1,4]benzodioxepin-5,10,11-triol, 1,7a,10,11,11a,12a-hexahydro-9-(hydroxymethyl)-2-(4-hydroxyphenyl)-4,6-dimethyl-, (2S,7aS,9R,10S,11S,11aR,12aS)- [ACD/Index Name]
(2S,4S)-7,4'-dihydroxy-6,8-dimethyl-4,2''-oxidoflavan-5-O-D-glucopyranoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 20.00
ACD/KOC (pH 5.5): 297.03
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.82
ACD/KOC (pH 7.4): 294.44
Polar Surface Area: 138 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 307.9±3.0 cm3

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