Cas no 4348-76-9 (Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester)

Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester structure
4348-76-9 structure
Product Name:Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester
CAS No:4348-76-9
MF:C32H58O13
MW:650.795132160187
CID:330491
PubChem ID:5458394
Update Time:2025-04-19

Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester Chemical and Physical Properties

Names and Identifiers

    • Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester
    • Rhamnolipid R 1
    • 2-O-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate
    • Glycolipid B
    • Nsc178265
    • Rhamnolipid 2
    • Rhamnolipid R-1
    • Dirhamnolipid(2-o-alpha-l-rhamnopyranosyl-alpha-l-rhamnopyranosyl-beta-hydroxydecanoyl-beta-hydroxydecanoate)
    • Rhamnolipid BAC-3
    • NSC-178265
    • HY-N10141
    • 1-(carboxymethyl)octyl 3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoate
    • 3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoic acid
    • SCHEMBL17907881
    • DECANOIC ACID, 3-((6-DEOXY-2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.ALPHA.-L-MANNOPYRANOSYL)OXY)-, 1-(CARBOXYMETHYL)OCTYL ESTER
    • 3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoic acid, 1-(carboxymethyl)octyl ester
    • Rhamnolipid 1
    • 3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoic acid
    • Decanoic acid, 3-[[6-deoxy-2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester
    • R-1
    • 2-Rrhdhd
    • CHEBI:62570
    • 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid
    • Rhamnolipid R2
    • 4348-76-9
    • DTXSID80884062
    • Q7320168
    • 4C5TAF9WV3
    • Rhamnolipid RL2
    • NSC 178265
    • SCHEMBL374171
    • CHEMBL1999658
    • 3-((3-((4,5-dihydroxy-6-methyl-3-((3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2yl)oxy)decanoyl)oxy)decanoic acid
    • Inchi： 1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
    • InChI Key： FCBUKWWQSZQDDI-SESCQDRSSA-N
    • SMILES： O([C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@H]1[C@H](OC(CC(=O)OC(CC(=O)O)CCCCCCC)CCCCCCC)O[C@@H](C)[C@@H]([C@H]1O)O

Computed Properties

  • Exact Mass: 650.38800
  • Monoisotopic Mass: 650.388
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 22
  • Complexity: 844
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 202A^2
  • XLogP3: 3.6

Experimental Properties

  • Density: 1.23±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 798.8°Cat760mmHg
  • Flash Point: 243.4°C
  • Refractive Index: 1.533
  • Solubility: Almost insoluble (0.014 g/l) (25 o C),
  • PSA: 201.67000
  • LogP: 2.54850

Decanoic acid,3-[[6-deoxy-2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-mannopyranosyl]oxy]-, 1-(carboxymethyl)octyl ester Related Literature

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