[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate

C17H28O5 — CID 53307525

IUPAC[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C17H28O5/c1-12(21-14(3)18)8-7-10-15-9-5-4-6-11-16(19)13(2)17(20)22-15/h6,11-13,15-16,19H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,15-,16+/m0/s1
InChIKeyHVIXFJUWWGYPPJ-WBVZEZCUSA-N
MW312.41 g/mol
LogP2.76
Rot. Bonds5

About [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate

[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate (PubChem CID 53307525) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate
PubChem CID53307525
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C17H28O5/c1-12(21-14(3)18)8-7-10-15-9-5-4-6-11-16(19)13(2)17(20)22-15/h6,11-13,15-16,19H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,15-,16+/m0/s1
InChIKeyHVIXFJUWWGYPPJ-WBVZEZCUSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate?
The IUPAC name of [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate (CID 53307525) is [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate.
What is the SMILES notation for [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate?
The canonical SMILES for [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate is CC(=O)O[C@@H](C)CCC[C@@H]1CCC/C=C/[C@@H](O)[C@@H](C)C(=O)O1.
What is the InChIKey of [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate?
The InChIKey is HVIXFJUWWGYPPJ-WBVZEZCUSA-N. The full InChI is InChI=1S/C17H28O5/c1-12(21-14(3)18)8-7-10-15-9-5-4-6-11-16(19)13(2)17(20)22-15/h6,11-13,15-16,19H,4-5,7-10H2,1-3H3/b11-6+/t12-,13+,15-,16+/m0/s1.
What are the key properties of [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate?
[(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(2S,6E,8R,9R)-8-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentan-2-yl] acetate is sourced from PubChem (CID 53307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).