Cas no 139687-24-4 (CARYPTOSIDE)

CARYPTOSIDE structure
CARYPTOSIDE structure
Product Name:CARYPTOSIDE
CAS No:139687-24-4
MF:C17H26O11
MW:406.38242404813
CID:902897
PubChem ID:24721560
Update Time:2024-03-01

CARYPTOSIDE Chemical and Physical Properties

Names and Identifiers

    • CARYPTOSIDE
    • caryoptoside
    • (1S,4aS,6S,7R,7aS)-1-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester
    • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-
    • (1S)-1alpha-(beta-D-Glucopyranosyloxy)-6alpha,7alpha-dihydroxy-7-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
    • 139687-24-4
    • methyl (1S,4aS,6S,7R,7aS)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
    • Inchi: 1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
    • InChI Key: VIXATJMNFXMPDC-CCVCSVFYSA-N
    • SMILES: O([C@@]1([H])[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)O)[C@@H]1OC=C(C(=O)OC)[C@@]2([H])C[C@H](O)[C@@](O)(C)[C@@]12[H]

Computed Properties

  • Exact Mass: 406.14751164g/mol
  • Monoisotopic Mass: 406.14751164g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 24
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 0
  • Complexity: 807
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 10.2
  • Topological Polar Surface Area: 175?2

Experimental Properties

  • Density: 1.58±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Soluble (350 g/l) (25 o C),
  • PSA: 175.37000
  • LogP: -3.03590
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