ChemSpider 2D Image | aurovertin B | C25H32O8

aurovertin B

  • Molecular FormulaC25H32O8
  • Average mass460.517 Da
  • Monoisotopic mass460.209717 Da
  • ChemSpider ID62988833

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,4S,5S,7R,8R)-7-Ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]oct-8-yl acetate (non-preferred name) [ACD/IUPAC Name]
(1S,3S,4S,5S,7R,8R)-7-Ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]oct-8-yl-acetat (non-preferred name) [German] [ACD/IUPAC Name]
55350-03-3 [RN]
Acétate de (1S,3S,4S,5S,7R,8R)-7-éthyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-méthoxy-5-méthyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrién-1-yl]-1,5-diméthyl-2,6-dioxabicyclo[3.2.1]oct-8-yle (non-preferred name) [French] [ACD/IUPAC Name]
aurovertin B
D-glycero-L-manno-Octitol, 1,5:3,6-dianhydro-7,8-dideoxy-1-C-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-3,5-di-C-methyl-, 4-acetate, (1S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 201.2±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.47
ACD/KOC (pH 5.5): 956.72
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.47
ACD/KOC (pH 7.4): 956.72
Polar Surface Area: 101 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 372.8±5.0 cm3

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