trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane

C18H34Br2O2Se — CID 134926851

IUPACtrans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane
SMILESCC(C)O[C@H]1CCCC[C@@H]1[Se](Br)(Br)[C@H]1CCCC[C@@H]1OC(C)C
InChIInChI=1S/C18H34Br2O2Se/c1-13(2)21-15-9-5-7-11-17(15)23(19,20)18-12-8-6-10-16(18)22-14(3)4/h13-18H,5-12H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyGKIPKCRCCNVCDX-XSLAGTTESA-N
MW521.24 g/mol
LogP6.69
Rot. Bonds6

About trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane

trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane (PubChem CID 134926851) has the molecular formula C18H34Br2O2Se and a molecular weight of 521.24 g/mol. Its IUPAC name is trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane
PubChem CID134926851
Molecular FormulaC18H34Br2O2Se
Molecular Weight521.24 g/mol
Exact Mass520.01
IUPAC Nametrans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane
SMILESCC(C)O[C@H]1CCCC[C@@H]1[Se](Br)(Br)[C@H]1CCCC[C@@H]1OC(C)C
InChIInChI=1S/C18H34Br2O2Se/c1-13(2)21-15-9-5-7-11-17(15)23(19,20)18-12-8-6-10-16(18)22-14(3)4/h13-18H,5-12H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyGKIPKCRCCNVCDX-XSLAGTTESA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane?
The IUPAC name of trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane (CID 134926851) is trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane.
What is the SMILES notation for trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane?
The canonical SMILES for trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane is CC(C)O[C@H]1CCCC[C@@H]1[Se](Br)(Br)[C@H]1CCCC[C@@H]1OC(C)C.
What is the InChIKey of trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane?
The InChIKey is GKIPKCRCCNVCDX-XSLAGTTESA-N. The full InChI is InChI=1S/C18H34Br2O2Se/c1-13(2)21-15-9-5-7-11-17(15)23(19,20)18-12-8-6-10-16(18)22-14(3)4/h13-18H,5-12H2,1-4H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane?
trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane has a molecular weight of 521.24 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-[dibromo-[(1S,2S)-2-propan-2-yloxycyclohexyl]-λ4-selanyl]-2-propan-2-yloxycyclohexane is sourced from PubChem (CID 134926851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).