[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate

C14H17ClO2Se — CID 12933570

IUPAC[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](Cl)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C14H17ClO2Se/c1-10(16)17-13-9-5-8-12(15)14(13)18-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyZYAJPFKSVXKEMR-MCIONIFRSA-N
MW331.70 g/mol
LogP2.53
Rot. Bonds3

About [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate

[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate (PubChem CID 12933570) has the molecular formula C14H17ClO2Se and a molecular weight of 331.70 g/mol. Its IUPAC name is [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate
PubChem CID12933570
Molecular FormulaC14H17ClO2Se
Molecular Weight331.70 g/mol
Exact Mass332.01
IUPAC Name[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](Cl)[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C14H17ClO2Se/c1-10(16)17-13-9-5-8-12(15)14(13)18-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyZYAJPFKSVXKEMR-MCIONIFRSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate (CID 12933570) is [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate is CC(=O)O[C@@H]1CCC[C@@H](Cl)[C@@H]1[Se]c1ccccc1.
What is the InChIKey of [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate?
The InChIKey is ZYAJPFKSVXKEMR-MCIONIFRSA-N. The full InChI is InChI=1S/C14H17ClO2Se/c1-10(16)17-13-9-5-8-12(15)14(13)18-11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate?
[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate has a molecular weight of 331.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate is sourced from PubChem (CID 12933570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).