ChemSpider 2D Image | (6R,7R,8R,14aS)-2,3-Dimethoxy-6,7-dimethyl-1-oxo-5,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2E)-2-methyl-2-butenoate | C27H30O8

(6R,7R,8R,14aS)-2,3-Dimethoxy-6,7-dimethyl-1-oxo-5,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID113608527

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6R,7R,8R,14aS)-2,3-Dimethoxy-6,7-dimethyl-1-oxo-5,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (6R,7R,8R,14aS)-5,6,7,8-tetrahydro-2,3-dimethoxy-6,7-dimethyl-1-oxo-1H,14H-10,12,13-trioxabenzo[1,8]cyclooct[1,2,3-cd]-as-indacen-8-yl ester, (2E)- [ACD/Index Name]
[(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate
140369-76-2 [RN]
952287-15-9 [RN]
Heteroclitin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 273.3±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3809.28
ACD/KOC (pH 5.5): 12728.04
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3809.28
ACD/KOC (pH 7.4): 12728.04
Polar Surface Area: 90 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 367.1±5.0 cm3

Click to predict properties on the Chemicalize site


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