[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate

C18H24Cl2O2 — CID 10991513

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Cl)C1
InChIInChI=1S/C18H24Cl2O2/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15-/m1/s1
InChIKeyUVZWXTLSJPYBAU-BPLDGKMQSA-N
MW343.29 g/mol
LogP5.12
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate (PubChem CID 10991513) has the molecular formula C18H24Cl2O2 and a molecular weight of 343.29 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate
PubChem CID10991513
Molecular FormulaC18H24Cl2O2
Molecular Weight343.29 g/mol
Exact Mass342.12
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Cl)C1
InChIInChI=1S/C18H24Cl2O2/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15-/m1/s1
InChIKeyUVZWXTLSJPYBAU-BPLDGKMQSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate (CID 10991513) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(Cl)Cl)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate?
The InChIKey is UVZWXTLSJPYBAU-BPLDGKMQSA-N. The full InChI is InChI=1S/C18H24Cl2O2/c1-12-9-10-14(15(11-12)22-17(21)16(19)20)18(2,3)13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate has a molecular weight of 343.29 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dichloroacetate is sourced from PubChem (CID 10991513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).