[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate

C14H20O6 — CID 10913046

IUPAC[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1CC=CC(=O)O1)C[C@H](C)OC(C)=O
InChIInChI=1S/C14H20O6/c1-9(18-10(2)15)7-13(19-11(3)16)8-12-5-4-6-14(17)20-12/h4,6,9,12-13H,5,7-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyRJILLUJUKLJLMR-BIMULSAOSA-N
MW284.31 g/mol
LogP1.52
Rot. Bonds6

About [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate

[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate (PubChem CID 10913046) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate
PubChem CID10913046
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1CC=CC(=O)O1)C[C@H](C)OC(C)=O
InChIInChI=1S/C14H20O6/c1-9(18-10(2)15)7-13(19-11(3)16)8-12-5-4-6-14(17)20-12/h4,6,9,12-13H,5,7-8H2,1-3H3/t9-,12+,13-/m0/s1
InChIKeyRJILLUJUKLJLMR-BIMULSAOSA-N
XLogP1.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate?
The IUPAC name of [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate (CID 10913046) is [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate.
What is the SMILES notation for [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate?
The canonical SMILES for [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate is CC(=O)O[C@H](C[C@H]1CC=CC(=O)O1)C[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate?
The InChIKey is RJILLUJUKLJLMR-BIMULSAOSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(18-10(2)15)7-13(19-11(3)16)8-12-5-4-6-14(17)20-12/h4,6,9,12-13H,5,7-8H2,1-3H3/t9-,12+,13-/m0/s1.
What are the key properties of [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate?
[(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate has a molecular weight of 284.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate is sourced from PubChem (CID 10913046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).