[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate

C12H21FO4 — CID 58062019

IUPAC[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC[C@H](OC(C)=O)[C@H](OCCF)[C@@H]1C
InChIInChI=1S/C12H21FO4/c1-4-10-8(2)12(15-6-5-13)11(7-16-10)17-9(3)14/h8,10-12H,4-7H2,1-3H3/t8-,10-,11+,12-/m1/s1
InChIKeyUETQCQXDKWAZFU-KXGXSXBTSA-N
MW248.29 g/mol
LogP1.72
Rot. Bonds5

About [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate

[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate (PubChem CID 58062019) has the molecular formula C12H21FO4 and a molecular weight of 248.29 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
PubChem CID58062019
Molecular FormulaC12H21FO4
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC[C@H](OC(C)=O)[C@H](OCCF)[C@@H]1C
InChIInChI=1S/C12H21FO4/c1-4-10-8(2)12(15-6-5-13)11(7-16-10)17-9(3)14/h8,10-12H,4-7H2,1-3H3/t8-,10-,11+,12-/m1/s1
InChIKeyUETQCQXDKWAZFU-KXGXSXBTSA-N
XLogP1.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate (CID 58062019) is [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate is CC[C@H]1OC[C@H](OC(C)=O)[C@H](OCCF)[C@@H]1C.
What is the InChIKey of [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate?
The InChIKey is UETQCQXDKWAZFU-KXGXSXBTSA-N. The full InChI is InChI=1S/C12H21FO4/c1-4-10-8(2)12(15-6-5-13)11(7-16-10)17-9(3)14/h8,10-12H,4-7H2,1-3H3/t8-,10-,11+,12-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate?
[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate has a molecular weight of 248.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 58062019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).