[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate

C17H22Br2O2 — CID 102461215

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H22Br2O2/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16H,4-6H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeySGHRIVPABZWAIJ-XZJROXQQSA-N
MW418.17 g/mol
LogP5.83
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate (PubChem CID 102461215) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
PubChem CID102461215
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H22Br2O2/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16H,4-6H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeySGHRIVPABZWAIJ-XZJROXQQSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66462192
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate (CID 102461215) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate?
The InChIKey is SGHRIVPABZWAIJ-XZJROXQQSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16H,4-6H2,1-3H3/t11-,15+,16-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate has a molecular weight of 418.17 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate is sourced from PubChem (CID 102461215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).