(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane

C12H18Br6 — CID 177386229

IUPAC(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
SMILESBrC1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br
InChIInChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12?/m1/s1
InChIKeyDEIGXXQKDWULML-CDDAVMOPSA-N
MW641.70 g/mol
LogP6.92
Rot. Bonds

About (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane

(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane (PubChem CID 177386229) has the molecular formula C12H18Br6 and a molecular weight of 641.70 g/mol. Its IUPAC name is (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane.

Molecular Properties

Compound Name(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
PubChem CID177386229
Molecular FormulaC12H18Br6
Molecular Weight641.70 g/mol
Exact Mass635.65
IUPAC Name(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
SMILESBrC1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br
InChIInChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12?/m1/s1
InChIKeyDEIGXXQKDWULML-CDDAVMOPSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,5,6,9,10-hexabromocyclooctadecane
CID 101354867
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
1,2-dibromocyclodecane
CID 73175476
1,2-dibromocyclododecane
CID 13111000
1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
CID 175081059
1,2,4,6,9,10-hexabromocyclododecane
CID 19981637
(1R,2R,5R,6R)-2,6-dibromo-9-selenabicyclo[3.3.1]nonane
CID 139177147
2,6-dibromo-9-selenabicyclo[3.3.1]nonane
CID 122368091
[(1S,8R)-4,5-dibromo-9-(hydroxymethyl)-9-bicyclo[6.1.0]nonanyl]methanol
CID 89428104
(1S,3R,4R)-3,4-dibromocyclohexane-1-carboxylic acid
CID 7451908
1,4,7,10-tetrabromocyclododecane
CID 101410229
(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
CID 94275196

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane?
The IUPAC name of (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane (CID 177386229) is (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane.
What is the SMILES notation for (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane?
The canonical SMILES for (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane is BrC1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br.
What is the InChIKey of (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane?
The InChIKey is DEIGXXQKDWULML-CDDAVMOPSA-N. The full InChI is InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12?/m1/s1.
What are the key properties of (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane?
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane has a molecular weight of 641.70 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane is sourced from PubChem (CID 177386229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).