ChemSpider 2D Image | 3-[(7R,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-10-yl]hexanoic acid | C22H28O6

3-[(7R,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-10-yl]hexanoic acid

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID28425463

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2H,6H-Benzo[1,2-b:5,4-b']dipyran-10-propanoic acid, 7,8-dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-β-propyl-, (7R,8R)- [ACD/Index Name]
3-[(7R,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-10-yl]hexanoic acid [ACD/IUPAC Name]
3-[(7R,8R)-5-Hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-10-yl]hexansäure [German] [ACD/IUPAC Name]
Acide 3-[(7R,8R)-5-hydroxy-2,2,7,8-tétraméthyl-6-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-10-yl]hexanoïque [French] [ACD/IUPAC Name]
[34366-34-2] [RN]
34366-34-2 [RN]
Isoapetalic acid
MFCD20260987

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 202.7±23.6 °C
    Index of Refraction: 1.550
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 693.63
    ACD/KOC (pH 5.5): 1800.77
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 7.12
    ACD/KOC (pH 7.4): 18.49
    Polar Surface Area: 93 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 326.0±3.0 cm3

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