(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol

C16H29BrF2O3 — CID 159751594

IUPAC(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol
SMILESCC[C@H]1OC(Br)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C8H14BrFO.C8H15FO2/c1-4-6-5(2)8(3,10)7(9)11-6;1-4-6-5(2)8(3,9)7(10)11-6/h5-7H,4H2,1-3H3;5-7,10H,4H2,1-3H3/t2*5-,6-,7?,8-/m11/s1
InChIKeyNDSIODYIGLBDRU-IUPPQVELSA-N
MW387.31 g/mol
LogP4.36
Rot. Bonds2

About (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol

(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol (PubChem CID 159751594) has the molecular formula C16H29BrF2O3 and a molecular weight of 387.31 g/mol. Its IUPAC name is (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol
PubChem CID159751594
Molecular FormulaC16H29BrF2O3
Molecular Weight387.31 g/mol
Exact Mass386.13
IUPAC Name(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol
SMILESCC[C@H]1OC(Br)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C8H14BrFO.C8H15FO2/c1-4-6-5(2)8(3,10)7(9)11-6;1-4-6-5(2)8(3,9)7(10)11-6/h5-7H,4H2,1-3H3;5-7,10H,4H2,1-3H3/t2*5-,6-,7?,8-/m11/s1
InChIKeyNDSIODYIGLBDRU-IUPPQVELSA-N
XLogP4.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol?
The IUPAC name of (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol (CID 159751594) is (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol is CC[C@H]1OC(Br)[C@](C)(F)[C@@H]1C.CC[C@H]1OC(O)[C@](C)(F)[C@@H]1C.
What is the InChIKey of (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol?
The InChIKey is NDSIODYIGLBDRU-IUPPQVELSA-N. The full InChI is InChI=1S/C8H14BrFO.C8H15FO2/c1-4-6-5(2)8(3,10)7(9)11-6;1-4-6-5(2)8(3,9)7(10)11-6/h5-7H,4H2,1-3H3;5-7,10H,4H2,1-3H3/t2*5-,6-,7?,8-/m11/s1.
What are the key properties of (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol?
(3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol has a molecular weight of 387.31 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-bromo-5-ethyl-3-fluoro-3,4-dimethyloxolane;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol is sourced from PubChem (CID 159751594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).