[(2R,4S)-2-benzyloxan-4-yl]chloranium

C12H16ClO+ — CID 134856370

IUPAC[(2R,4S)-2-benzyloxan-4-yl]chloranium
SMILES[ClH+][C@H]1CCO[C@H](Cc2ccccc2)C1
InChIInChI=1S/C12H16ClO/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/q+1/t11-,12+/m0/s1
InChIKeyYKRXHDFTLYTIQO-NWDGAFQWSA-N
MW211.71 g/mol
LogP2.06
Rot. Bonds2

About [(2R,4S)-2-benzyloxan-4-yl]chloranium

[(2R,4S)-2-benzyloxan-4-yl]chloranium (PubChem CID 134856370) has the molecular formula C12H16ClO+ and a molecular weight of 211.71 g/mol. Its IUPAC name is [(2R,4S)-2-benzyloxan-4-yl]chloranium.

Molecular Properties

Compound Name[(2R,4S)-2-benzyloxan-4-yl]chloranium
PubChem CID134856370
Molecular FormulaC12H16ClO+
Molecular Weight211.71 g/mol
Exact Mass211.09
IUPAC Name[(2R,4S)-2-benzyloxan-4-yl]chloranium
SMILES[ClH+][C@H]1CCO[C@H](Cc2ccccc2)C1
InChIInChI=1S/C12H16ClO/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/q+1/t11-,12+/m0/s1
InChIKeyYKRXHDFTLYTIQO-NWDGAFQWSA-N
XLogP2.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2R,4S)-2-benzyloxan-4-yl]chloranium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyloxan-4-yl]chloranium?
The IUPAC name of [(2R,4S)-2-benzyloxan-4-yl]chloranium (CID 134856370) is [(2R,4S)-2-benzyloxan-4-yl]chloranium.
What is the SMILES notation for [(2R,4S)-2-benzyloxan-4-yl]chloranium?
The canonical SMILES for [(2R,4S)-2-benzyloxan-4-yl]chloranium is [ClH+][C@H]1CCO[C@H](Cc2ccccc2)C1.
What is the InChIKey of [(2R,4S)-2-benzyloxan-4-yl]chloranium?
The InChIKey is YKRXHDFTLYTIQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16ClO/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/q+1/t11-,12+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyloxan-4-yl]chloranium?
[(2R,4S)-2-benzyloxan-4-yl]chloranium has a molecular weight of 211.71 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyloxan-4-yl]chloranium is sourced from PubChem (CID 134856370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).