ChemSpider 2D Image | (2S)-2-{2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one | C32H40O6

(2S)-2-{2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC32H40O6
  • Average mass520.656 Da
  • Monoisotopic mass520.282471 Da
  • ChemSpider ID9550761

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-{2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-{2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3-hydroxy-4-méthoxyphényl}-5-hydroxy-7-méthoxy-6-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-hydroxy-4-methoxyphenyl]-2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462919/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 221.1±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 151.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.32
ACD/LogD (pH 5.5): 8.17
ACD/BCF (pH 5.5): 958047.69
ACD/KOC (pH 5.5): 664604.31
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 732915.88
ACD/KOC (pH 7.4): 508428.81
Polar Surface Area: 85 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 460.3±3.0 cm3

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