[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate

C13H15ClO3 — CID 16735602

IUPAC[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3/c1-9(15)17-12-6-7-16-13(8-12)10-2-4-11(14)5-3-10/h2-5,12-13H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeySWPWBYBLRFZOKW-OLZOCXBDSA-N
MW254.71 g/mol
LogP3.12
Rot. Bonds2

About [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate

[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate (PubChem CID 16735602) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
PubChem CID16735602
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3/c1-9(15)17-12-6-7-16-13(8-12)10-2-4-11(14)5-3-10/h2-5,12-13H,6-8H2,1H3/t12-,13+/m1/s1
InChIKeySWPWBYBLRFZOKW-OLZOCXBDSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate (CID 16735602) is [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate?
The InChIKey is SWPWBYBLRFZOKW-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-9(15)17-12-6-7-16-13(8-12)10-2-4-11(14)5-3-10/h2-5,12-13H,6-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate?
[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate has a molecular weight of 254.71 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate is sourced from PubChem (CID 16735602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).