Cas no 3063-04-5 (D-glycero-D-gulo-Heptonicacid, d-lactone)

D-glycero-D-gulo-Heptonicacid, d-lactone structure
3063-04-5 structure
Product Name:D-glycero-D-gulo-Heptonicacid, d-lactone
CAS No:3063-04-5
MF:C7H12O7
MW:208.165983200073
CID:311016
PubChem ID:102367
Update Time:2025-04-19

D-glycero-D-gulo-Heptonicacid, d-lactone Chemical and Physical Properties

Names and Identifiers

    • D-glycero-D-gulo-Heptonicacid, d-lactone
    • (3R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-one
    • (3R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-one
    • a-D-GlucoheptonicLactone
    • D-glycero-D-gluco-Heptonic acid 1,5-lactone
    • delta-lactoneD-glycero-D-gulo-heptonic acid
    • Q27289980
    • TIR1123P86
    • UNII-TIR1123P86
    • D-glycero-D-gulo-Heptonic acid, delta-lactone
    • EINECS 221-307-8
    • D-glycero-D-gulo-Heptonic acid, .delta.-lactone
    • DTXSID601340394
    • 3063-04-5
    • Inchi: 1S/C7H12O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
    • InChI Key: SUNCWTXGGFSVJR-QZABAPFNSA-N
    • SMILES: O1C([C@@H]([C@@H]([C@H]([C@H]1[C@@H](CO)O)O)O)O)=O

Computed Properties

  • Exact Mass: 208.05800
  • Monoisotopic Mass: 208.058
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 218
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 127A^2
  • XLogP3: -2.6

Experimental Properties

  • Density: 1.801
  • Boiling Point: 540.7°C at 760 mmHg
  • Flash Point: 225.3°C
  • Refractive Index: 1.644
  • PSA: 127.45000
  • LogP: -3.65230
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