ChemSpider 2D Image | 4-[(5R,5aR,8aR,9S)-9-({(5xi)-4,6-O-[(1R)-Ethylidene]-beta-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl dihydrogen phosphate | C29H33O16P

4-[(5R,5aR,8aR,9S)-9-({(5ξ)-4,6-O-[(1R)-Ethylidene]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl dihydrogen phosphate

  • Molecular FormulaC29H33O16P
  • Average mass668.536 Da
  • Monoisotopic mass668.150635 Da
  • ChemSpider ID91325489

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

4-[(5R,5aR,8aR,9S)-9-({(5ξ)-4,6-O-[(1R)-Ethyliden]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyldihydrogenphosphat [German] [ACD/IUPAC Name]
4-[(5R,5aR,8aR,9S)-9-({(5ξ)-4,6-O-[(1R)-Ethylidene]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]-2,6-dimethoxyphenyl dihydrogen phosphate [ACD/IUPAC Name]
Dihydrogénophosphate de 4-[(5R,5aR,8aR,9S)-9-({(5ξ)-4,6-O-[(1R)-éthylidène]-β-D-xylo-hexopyranosyl}oxy)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yl]-2,6-diméthoxyphén yle [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-[3,5-dimethoxy-4-(phosphonooxy)phenyl]-9-[[(5ξ)-4,6-O-[(1R)-ethylidene]-β-D-xylo-hexopyranosyl]oxy]-5,8,8a,9-tetrahydro-, (5R,5aR,8aR,9S)- [ACD/Index Name]
2-BOC-Thio-4,6-dimethylpyrimidine;2-(Tert-butoxycarbonylthio)-4,6-dimethylpyrimidine;O-Tert-butyl-s-(4,6-dimethylpyrimidin-2-yl) thiolcarbonate;T-BOC-S-2-Mercapto-4,6-dimethylpyrimidine
S-BOC-2-MERCAPTO-4,6-DIMETHYLPYRIMIDINE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 907.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.2±3.0 kJ/mol
Flash Point: 502.7±37.1 °C
Index of Refraction: 1.660
Molar Refractivity: 150.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -4.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 406.8±5.0 cm3

Click to predict properties on the Chemicalize site


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