ChemSpider 2D Image | Morellin | C33H36O7

Morellin

  • Molecular FormulaC33H36O7
  • Average mass544.635 Da
  • Monoisotopic mass544.246094 Da
  • ChemSpider ID28639413

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butenal [German] [ACD/IUPAC Name]
(2Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butenal [ACD/IUPAC Name]
(2Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tétraméthyl-5-(3-méthyl-2-butén-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaén-19-yl]-2-mét hyl-2-buténal [French] [ACD/IUPAC Name]
1183-12-6 [RN]
2-Butenal, 2-methyl-4-[(1R,3aS,5S,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, (2Z)- [ACD/Index Name]
Morellin
(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal

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

Density: 1.3±0.1 g/cm3
Boiling Point: 740.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 239.3±26.4 °C
Index of Refraction: 1.632
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55824.61
ACD/KOC (pH 5.5): 85740.70
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 11594.69
ACD/KOC (pH 7.4): 17808.21
Polar Surface Area: 99 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 414.6±5.0 cm3

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