(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane

C9H17BrO — CID 59973681

IUPAC(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane
SMILESCC1O[C@@H](Br)C(C)C(C)[C@H]1C
InChIInChI=1S/C9H17BrO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3/t5?,6-,7?,8?,9-/m1/s1
InChIKeyQCMJJUWYQRBJTK-LXMFVISSSA-N
MW221.14 g/mol
LogP3.03
Rot. Bonds

About (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane

(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane (PubChem CID 59973681) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane.

Molecular Properties

Compound Name(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane
PubChem CID59973681
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane
SMILESCC1O[C@@H](Br)C(C)C(C)[C@H]1C
InChIInChI=1S/C9H17BrO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3/t5?,6-,7?,8?,9-/m1/s1
InChIKeyQCMJJUWYQRBJTK-LXMFVISSSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane?
The IUPAC name of (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane (CID 59973681) is (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane.
What is the SMILES notation for (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane?
The canonical SMILES for (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane is CC1O[C@@H](Br)C(C)C(C)[C@H]1C.
What is the InChIKey of (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane?
The InChIKey is QCMJJUWYQRBJTK-LXMFVISSSA-N. The full InChI is InChI=1S/C9H17BrO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3/t5?,6-,7?,8?,9-/m1/s1.
What are the key properties of (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane?
(2S,5R)-2-bromo-3,4,5,6-tetramethyloxane has a molecular weight of 221.14 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-bromo-3,4,5,6-tetramethyloxane is sourced from PubChem (CID 59973681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).