BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(R)-(-)-Pantolactone

Graphical representations:

(R)-(-)-Pantolactone image

Molecular Formula: C6 H10 O3

Natural Isotopic Abundance Mass: 130.1418

Mono-Isotopic Molecular Masses:

  • C12N14: 130.0629941873
  • C13N14: 136.0831232141
  • C12N15: 130.0629941873
  • C13N15: 136.0831232141

InCHi String: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1

canonical SMILES: CC1(COC(=O)C1O)C

isomeric SMILES: CC1(COC(=O)[C@@H]1O)C

PUBCHEM iupac NAME
(3R)-3-hydroxy-4,4-dimethyloxolan-2-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one

PUBCHEM iupac CAS NAME
(3R)-3-hydroxy-4,4-dimethyl-2-tetrahydrofuranone

PUBCHEM iupac SYSTEMATIC NAME
(3R)-3-hydroxy-4,4-dimethyl-oxolan-2-one

PubChem Substance (SID):   85165175   24854272   36883602
PubChem Compound (CID):   439368
KEGG: Compound ID   C01012
CAS Registry IDs:   599-04-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 237817_ALDRICH   ChemSpider 388488   NMRShiftDB 20055544   ZINC ZINC00155364

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.