(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol

C10H17Br3Cl2O — CID 162935992

IUPAC(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
SMILESCC(C)(Cl)[C@H](Br)C[C@H](Br)[C@](C)(Cl)[C@H](O)CBr
InChIInChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyXFGLYIOWLVXLGD-JIOCBJNQSA-N
MW463.86 g/mol
LogP4.67
Rot. Bonds6

About (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol

(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol (PubChem CID 162935992) has the molecular formula C10H17Br3Cl2O and a molecular weight of 463.86 g/mol. Its IUPAC name is (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
PubChem CID162935992
Molecular FormulaC10H17Br3Cl2O
Molecular Weight463.86 g/mol
Exact Mass459.82
IUPAC Name(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
SMILESCC(C)(Cl)[C@H](Br)C[C@H](Br)[C@](C)(Cl)[C@H](O)CBr
InChIInChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyXFGLYIOWLVXLGD-JIOCBJNQSA-N
XLogP4.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
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,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol?
The IUPAC name of (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol (CID 162935992) is (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol.
What is the SMILES notation for (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol?
The canonical SMILES for (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol is CC(C)(Cl)[C@H](Br)C[C@H](Br)[C@](C)(Cl)[C@H](O)CBr.
What is the InChIKey of (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol?
The InChIKey is XFGLYIOWLVXLGD-JIOCBJNQSA-N. The full InChI is InChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1.
What are the key properties of (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol?
(2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol has a molecular weight of 463.86 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol is sourced from PubChem (CID 162935992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).