Cas no 85889-15-2 (prim-O-Glucosylangelicain)

prim-O-Glucosylangelicain structure
prim-O-Glucosylangelicain structure
Product Name:prim-O-Glucosylangelicain
CAS No:85889-15-2
MF:C21H26O11
MW:454.424547672272
CID:837272
PubChem ID:124222265
Update Time:2024-10-26

prim-O-Glucosylangelicain Chemical and Physical Properties

Names and Identifiers

    • prim-O-Glucosylangelicain
    • [(2S)-4-Hydroxy-2-(2-hydroxy-2-propanyl)-5-oxo-2,3-dihydro-5H-fur o[3,2-g]chromen-7-yl]methyl β-D-glucopyranoside
    • (S)7-[(beta-D-Glucopyranosyloxy)methyl]-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5H-furo[3,2-g][1]benzopyran-5-one
    • (2S)-7-[(β-D-Glucopyranosyloxy)methyl]-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5H-furo[3,2-g][1]benzopyran-5-one (ACI)
    • 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-, (S)- (ZCI)
    • HY-N1541
    • CS-0017090
    • AKOS032962219
    • 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(-D-glucopyranosyloxy)methyl]-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-, (S)-
    • FS-9106
    • 85889-15-2
    • 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
    • (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
    • 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(beta-D-glucopyranosyloxy)methyl]-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-, (S)-
    • [ "" ]
    • 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H-furo[3,2-g]chromen-5-one
    • Inchi: 1S/C21H26O11/c1-21(2,28)14-4-9-11(31-14)5-12-15(16(9)24)10(23)3-8(30-12)7-29-20-19(27)18(26)17(25)13(6-22)32-20/h3,5,13-14,17-20,22,24-28H,4,6-7H2,1-2H3/t13-,14+,17-,18+,19-,20-/m1/s1
    • InChI Key: YMKQLZWZRFMJBN-SHWJXYDWSA-N
    • SMILES: OC1C2C(C=C(OC=2C=C2O[C@@H](CC=12)C(O)(C)C)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=O

Computed Properties

  • Exact Mass: 454.14751164g/mol
  • Monoisotopic Mass: 454.14751164g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 5
  • Complexity: 739
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.7
  • Topological Polar Surface Area: 175?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.6±0.1 g/cm3
  • Boiling Point: 727.7±60.0 °C at 760 mmHg
  • Flash Point: 254.6±26.4 °C
  • PSA: 179.28000
  • LogP: -1.11050
  • Vapor Pressure: 0.0±2.5 mmHg at 25°C

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