ChemSpider 2D Image | 51355 | C21H26O5

51355

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID25043813
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


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(3S,3aR,9aR)-3a,4,8,9a-Tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propenyl-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione
(3S,3aR,9aR)-3-Hexanoyl-9a-methyl-6-((E)-propenyl)-3a,4,8,9a-tetrahydro-3H-furo[3,2-g]isochromene-2,9-dione
(3S,3aR,9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromen-2,9(3H)-dion [German] [ACD/IUPAC Name]
(3S,3aR,9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione [ACD/IUPAC Name]
(3S,3aR,9aR)-3-Hexanoyl-9a-méthyl-6-[(1E)-1-propén-1-yl]-3a,4,8,9a-tétrahydro-2H-furo[3,2-g]isochromène-2,9(3H)-dione [French] [ACD/IUPAC Name]
21516-68-7 [RN]
2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-[(1E)-1-propen-1-yl]-, (3S,3aR,9aR)- [ACD/Index Name]
51355
MFCD09260177
Monascin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W74D2M37FX [DBID]
UNII:W74D2M37FX [DBID]
  • Miscellaneous
    • Chemical Class:

      An organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2<element>H</element>-furo[3,2-<ital>g</ital>][2]benzopyran-2,9(3<element>H</element>)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1<stereo>E</stereo>)-prop-1-en-1-yl and methyl groups, respectively (the 3<stereo>S</stereo>,3a<stereo>R</stereo>,9a<stereo>R</stereo> diastereoisomer). One of the azaphilonoid pigme nts in extracts of <ital>Monascus pilosus</ital>-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tum ours. ChEBI CHEBI:82621
      An organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and; 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl g roups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigme; nts in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis mea sured against chemical- or UV-initiated, phorbol-promoted mouse skin tum; ours. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82621

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 574.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 251.5±30.2 °C
Index of Refraction: 1.550
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.22
ACD/KOC (pH 5.5): 737.41
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.18
ACD/KOC (pH 7.4): 736.94
Polar Surface Area: 70 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 301.5±5.0 cm3

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