[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate

C17H20O5 — CID 53299572

IUPAC[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccccc2)OC(=O)CCCCC1=O
InChIInChI=1S/C17H20O5/c1-12(18)21-16-11-15(13-7-3-2-4-8-13)22-17(20)10-6-5-9-14(16)19/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m1/s1
InChIKeyXSFKYSXGYYKPLJ-HZPDHXFCSA-N
MW304.34 g/mol
LogP2.74
Rot. Bonds2

About [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate

[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate (PubChem CID 53299572) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate
PubChem CID53299572
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccccc2)OC(=O)CCCCC1=O
InChIInChI=1S/C17H20O5/c1-12(18)21-16-11-15(13-7-3-2-4-8-13)22-17(20)10-6-5-9-14(16)19/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m1/s1
InChIKeyXSFKYSXGYYKPLJ-HZPDHXFCSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate?
The IUPAC name of [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate (CID 53299572) is [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate.
What is the SMILES notation for [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate?
The canonical SMILES for [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](c2ccccc2)OC(=O)CCCCC1=O.
What is the InChIKey of [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate?
The InChIKey is XSFKYSXGYYKPLJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H20O5/c1-12(18)21-16-11-15(13-7-3-2-4-8-13)22-17(20)10-6-5-9-14(16)19/h2-4,7-8,15-16H,5-6,9-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate?
[(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate has a molecular weight of 304.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5,10-dioxo-2-phenyloxecan-4-yl] acetate is sourced from PubChem (CID 53299572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).