ChemSpider 2D Image | (1S,2Z,4R,8R,9R,11Z,13R)-13-Hydroxy-13-isopropyl-2-methyl-7-methylene-6,14-dioxo-5,15-dioxatricyclo[9.4.2.0~4,8~]heptadeca-2,11(17)-dien-9-yl (2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoate | C25H32O9

(1S,2Z,4R,8R,9R,11Z,13R)-13-Hydroxy-13-isopropyl-2-methyl-7-methylene-6,14-dioxo-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl (2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoate

  • Molecular FormulaC25H32O9
  • Average mass476.516 Da
  • Monoisotopic mass476.204620 Da
  • ChemSpider ID22912772

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2Z,4R,8R,9R,11Z,13R)-13-Hydroxy-13-isopropyl-2-methyl-7-methylen-6,14-dioxo-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl-(2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
(1S,2Z,4R,8R,9R,11Z,13R)-13-Hydroxy-13-isopropyl-2-methyl-7-methylene-6,14-dioxo-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl (2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoate [ACD/IUPAC Name]
(2E)-4-Hydroxy-2-(hydroxyméthyl)-2-buténoate de (1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-13-isopropyl-2-méthyl-7-méthylène-6,14-dioxo-5,15-dioxatricyclo[9.4.2.04,8]heptadéca-2,11(17)-dién-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6Z,8R,11S,12Z,13aR)-3,3a,4,5,8,9,11,13a-octahydro-8-hydroxy-12-methyl-3-methylene-8-(1-methylethyl)-2,9-dioxo-7H-11,6-ethanylylidene-2H-furo[2,3- e]oxacyclododecin-4-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 250.2±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.43
ACD/KOC (pH 5.5): 269.27
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.43
ACD/KOC (pH 7.4): 269.27
Polar Surface Area: 140 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 360.8±5.0 cm3

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