ChemSpider 2D Image | Praeruptorin A | C21H22O7

Praeruptorin A

  • Molecular FormulaC21H22O7
  • Average mass386.395 Da
  • Monoisotopic mass386.136566 Da
  • ChemSpider ID24534075

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Praeruptorin A
(2Z)-2-Méthyl-2-buténoate de (9S,10S)-10-acétoxy-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-9-yle [French] [ACD/IUPAC Name]
(9S,10S)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(9S,10S)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methylbut-2-enoate
(9S,10S)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)- [ACD/Index Name]
73069-27-9 [RN]
Praeruptorin A
(-)-Praeruptorin A
(2Z)-2-methyl-2-butenoic acid, (9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 211.5±28.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 570.19
    ACD/KOC (pH 5.5): 3268.58
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 570.19
    ACD/KOC (pH 7.4): 3268.58
    Polar Surface Area: 88 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 299.8±5.0 cm3

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