(2R,6S)-4-bromo-2,6-dihexyloxane

C17H33BrO — CID 102383177

IUPAC(2R,6S)-4-bromo-2,6-dihexyloxane
SMILESCCCCCC[C@@H]1CC(Br)C[C@H](CCCCCC)O1
InChIInChI=1S/C17H33BrO/c1-3-5-7-9-11-16-13-15(18)14-17(19-16)12-10-8-6-4-2/h15-17H,3-14H2,1-2H3/t15?,16-,17+
InChIKeyHQJXVNISMMGPQH-ALOPSCKCSA-N
MW333.35 g/mol
LogP6.24
Rot. Bonds10

About (2R,6S)-4-bromo-2,6-dihexyloxane

(2R,6S)-4-bromo-2,6-dihexyloxane (PubChem CID 102383177) has the molecular formula C17H33BrO and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R,6S)-4-bromo-2,6-dihexyloxane.

Molecular Properties

Compound Name(2R,6S)-4-bromo-2,6-dihexyloxane
PubChem CID102383177
Molecular FormulaC17H33BrO
Molecular Weight333.35 g/mol
Exact Mass332.17
IUPAC Name(2R,6S)-4-bromo-2,6-dihexyloxane
SMILESCCCCCC[C@@H]1CC(Br)C[C@H](CCCCCC)O1
InChIInChI=1S/C17H33BrO/c1-3-5-7-9-11-16-13-15(18)14-17(19-16)12-10-8-6-4-2/h15-17H,3-14H2,1-2H3/t15?,16-,17+
InChIKeyHQJXVNISMMGPQH-ALOPSCKCSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-bromo-2,6-dihexyloxane?
The IUPAC name of (2R,6S)-4-bromo-2,6-dihexyloxane (CID 102383177) is (2R,6S)-4-bromo-2,6-dihexyloxane.
What is the SMILES notation for (2R,6S)-4-bromo-2,6-dihexyloxane?
The canonical SMILES for (2R,6S)-4-bromo-2,6-dihexyloxane is CCCCCC[C@@H]1CC(Br)C[C@H](CCCCCC)O1.
What is the InChIKey of (2R,6S)-4-bromo-2,6-dihexyloxane?
The InChIKey is HQJXVNISMMGPQH-ALOPSCKCSA-N. The full InChI is InChI=1S/C17H33BrO/c1-3-5-7-9-11-16-13-15(18)14-17(19-16)12-10-8-6-4-2/h15-17H,3-14H2,1-2H3/t15?,16-,17+.
What are the key properties of (2R,6S)-4-bromo-2,6-dihexyloxane?
(2R,6S)-4-bromo-2,6-dihexyloxane has a molecular weight of 333.35 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-bromo-2,6-dihexyloxane is sourced from PubChem (CID 102383177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).