(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol

C6H12Br2O6 — CID 54483421

IUPAC(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Br)Br
InChIInChI=1S/C6H12Br2O6/c7-6(8,14)5(13)4(12)3(11)2(10)1-9/h2-5,9-14H,1H2/t2-,3-,4+,5+/m1/s1
InChIKeyXQPVLJBMYSIRRS-MBMOQRBOSA-N
MW339.96 g/mol
LogP-2.14
Rot. Bonds5

About (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol

(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol (PubChem CID 54483421) has the molecular formula C6H12Br2O6 and a molecular weight of 339.96 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol
PubChem CID54483421
Molecular FormulaC6H12Br2O6
Molecular Weight339.96 g/mol
Exact Mass337.90
IUPAC Name(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Br)Br
InChIInChI=1S/C6H12Br2O6/c7-6(8,14)5(13)4(12)3(11)2(10)1-9/h2-5,9-14H,1H2/t2-,3-,4+,5+/m1/s1
InChIKeyXQPVLJBMYSIRRS-MBMOQRBOSA-N
XLogP-2.14
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.96
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol (CID 54483421) is (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Br)Br.
What is the InChIKey of (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol?
The InChIKey is XQPVLJBMYSIRRS-MBMOQRBOSA-N. The full InChI is InChI=1S/C6H12Br2O6/c7-6(8,14)5(13)4(12)3(11)2(10)1-9/h2-5,9-14H,1H2/t2-,3-,4+,5+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol has a molecular weight of 339.96 g/mol, XLogP of -2.14, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1,1-dibromohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 54483421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).