(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane

C12H18Br6 — CID 76964962

IUPAC(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane
SMILESBr[C@@H]1[C@@H](Br)[C@@H](Br)[C@@H](Br)CCCCCC[C@H](Br)[C@@H]1Br
InChIInChI=1S/C12H18Br6/c13-7-5-3-1-2-4-6-8(14)10(16)12(18)11(17)9(7)15/h7-12H,1-6H2/t7-,8-,9-,10-,11-,12-/m0/s1
InChIKeyDPLVBOHFTBKOLX-ZNSCXOEOSA-N
MW641.70 g/mol
LogP6.92
Rot. Bonds

About (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane

(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane (PubChem CID 76964962) has the molecular formula C12H18Br6 and a molecular weight of 641.70 g/mol. Its IUPAC name is (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane.

Molecular Properties

Compound Name(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane
PubChem CID76964962
Molecular FormulaC12H18Br6
Molecular Weight641.70 g/mol
Exact Mass635.65
IUPAC Name(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane
SMILESBr[C@@H]1[C@@H](Br)[C@@H](Br)[C@@H](Br)CCCCCC[C@H](Br)[C@@H]1Br
InChIInChI=1S/C12H18Br6/c13-7-5-3-1-2-4-6-8(14)10(16)12(18)11(17)9(7)15/h7-12H,1-6H2/t7-,8-,9-,10-,11-,12-/m0/s1
InChIKeyDPLVBOHFTBKOLX-ZNSCXOEOSA-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

alumane;1,2,3,4,5,6-hexabromocyclododecane
CID 174675099
1,2-dibromocyclodecane
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1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
CID 175081059
1,2-dibromocyclododecane
CID 13111000
1,2,5,6,9,10-hexabromocyclooctadecane
CID 101354867
trans-(1R,2R)-1-bromo-2-fluorocycloheptane
CID 11446885
1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
CID 18527034
(2R)-2-bromocyclododecan-1-ol
CID 177392734
CID 88748776
CID 88748776
1,5-dibromo-2,6-dichlorocyclododecane
CID 19912716
cis-(1S,2R)-2-bromocyclohexan-1-amine
CID 92968948
trans-(1R,2R)-2-bromocyclohexan-1-ol
CID 10866921

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane?
The IUPAC name of (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane (CID 76964962) is (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane.
What is the SMILES notation for (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane?
The canonical SMILES for (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane is Br[C@@H]1[C@@H](Br)[C@@H](Br)[C@@H](Br)CCCCCC[C@H](Br)[C@@H]1Br.
What is the InChIKey of (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane?
The InChIKey is DPLVBOHFTBKOLX-ZNSCXOEOSA-N. The full InChI is InChI=1S/C12H18Br6/c13-7-5-3-1-2-4-6-8(14)10(16)12(18)11(17)9(7)15/h7-12H,1-6H2/t7-,8-,9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane?
(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-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 (1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane is sourced from PubChem (CID 76964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).