ChemSpider 2D Image | Rohitukine | C16H19NO5

Rohitukine

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID24665260

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-2-methyl- [ACD/Index Name]
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-méthyl-4-pipéridinyl]-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
Rohitukine
5,7-Dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
5,7-Dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-1-benzopyran-4-one
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methyl-4H-chromen-4-one
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one
71294-60-5 [RN]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chromones that is 4H-chromen-4-one in which the hydrogens at positions 2,5,7 and 8 are replaced by methyl, hydroxy, hydroxy, and (3S,4R)-3-hydroxy-1-methylpiperidin-4-yl group s, respectively. It is an alkaloid initially isolated from Amoora rohituka and is a precursor of the anti-cancer compound flavopiridol. ChEBI CHEBI:156498

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 221.2±3.0 cm3

Click to predict properties on the Chemicalize site


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