ChemSpider 2D Image | (12R,13S,14S,15S,16R)-14-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.1~12,16~.0~1,16~.0~4,21~.0~5,9~]docosa-4,9,11(21),18-tetraen-15-yl (2E)-2-methyl-2-butenoate | C27H30O10

(12R,13S,14S,15S,16R)-14-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4,9,11(21),18-tetraen-15-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC27H30O10
  • Average mass514.521 Da
  • Monoisotopic mass514.183899 Da
  • ChemSpider ID30787490

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(12R,13S,14S,15S,16R)-14-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4,9,11(21),18-tetraen-15-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(12R,13S,14S,15S,16R)-14-Hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8,22-tetraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4,9,11(21),18-tetraen-15-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (12R,13S,14S,15S,16R)-14-hydroxy-18,19-diméthoxy-13,14-diméthyl-20-oxo-3,6,8,22-tétraoxahexacyclo[9.9.1.112,16.01,16.04,21.05,9]docosa-4,9,11(21),18-tétraén-15-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (4aR,5S,6S,7S,8R)-4,5,6,7,8-pentahydro-6-hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4a,8-epoxy-1H,14H-10,12,13-trioxabenzo[1,8]cyclooct[1,2,3-cd]-as-indacen-5-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 699.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 234.3±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4294.14
ACD/KOC (pH 5.5): 13867.75
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4294.13
ACD/KOC (pH 7.4): 13867.72
Polar Surface Area: 119 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 359.1±5.0 cm3

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