[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

C14H20O6 — CID 6444315

IUPAC[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/[C@@H](O)[C@@H](O)CCC(=O)O[C@@H]1C
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,10-,11+,12+/m1/s1
InChIKeyUONWLSGBOITROJ-NYKMOZCUSA-N
MW284.31 g/mol
LogP0.48
Rot. Bonds2

About [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (PubChem CID 6444315) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
PubChem CID6444315
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/[C@@H](O)[C@@H](O)CCC(=O)O[C@@H]1C
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,10-,11+,12+/m1/s1
InChIKeyUONWLSGBOITROJ-NYKMOZCUSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The IUPAC name of [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (CID 6444315) is [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1/C=C/[C@@H](O)[C@@H](O)CCC(=O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The InChIKey is UONWLSGBOITROJ-NYKMOZCUSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,10-,11+,12+/m1/s1.
What are the key properties of [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
[(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6R,7S)-6,7-dihydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 6444315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).