ChemSpider 2D Image | 4-[(2R,6R)-6-{(2S,6S,7E,10S,11S,12E)-10,11-Dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylene-7,12-tridecadien-1-yl}-5,6-dihydro-2H-pyran-2-yl]-2-butynoic a cid | C32H46O8

4-[(2R,6R)-6-{(2S,6S,7E,10S,11S,12E)-10,11-Dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylene-7,12-tridecadien-1-yl}-5,6-dihydro-2H-pyran-2-yl]-2-butynoic a cid

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID9424964

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-Butynoic acid, 4-[(2R,6R)-6-[(2S,6S,7E,10S,11S,12E)-13-[(2S)-3,6-dihydro-4-methyl-2H-pyran-2-yl]-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylene-7,12-tridecadien-1-yl]-5,6-dihydro-2H-pyran-2 -yl]- [ACD/Index Name]
4-[(2R,6R)-6-{(2S,6S,7E,10S,11S,12E)-10,11-Dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylen-7,12-tridecadien-1-yl}-5,6-dihydro-2H-pyran-2-yl]-2-butinsäure [German] [ACD/IUPAC Name]
4-[(2R,6R)-6-{(2S,6S,7E,10S,11S,12E)-10,11-Dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylene-7,12-tridecadien-1-yl}-5,6-dihydro-2H-pyran-2-yl]-2-butynoic a cid [ACD/IUPAC Name]
Acide 4-[(2R,6R)-6-{(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(méthoxyméthoxy)-2-méthyl-13-[(2S)-4-méthyl-3,6-dihydro-2H-pyran-2-yl]-4-méthylène-7,12-tridécadién-1-yl}-5,6-dihydro-2H-pyran-2-yl]-2-buty noïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 707.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.3±6.0 kJ/mol
Flash Point: 219.6±26.4 °C
Index of Refraction: 1.551
Molar Refractivity: 156.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 488.8±3.0 cm3

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