(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane

C14H19IO2 — CID 11727685

IUPAC(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)O[C@@H](CI)C[C@H](Cc2ccccc2)O1
InChIInChI=1S/C14H19IO2/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOMKIPRIQCXWDMP-QWHCGFSZSA-N
MW346.21 g/mol
LogP3.57
Rot. Bonds3

About (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane

(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane (PubChem CID 11727685) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane
PubChem CID11727685
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)O[C@@H](CI)C[C@H](Cc2ccccc2)O1
InChIInChI=1S/C14H19IO2/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOMKIPRIQCXWDMP-QWHCGFSZSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 42600180
2-benzyl-4,4-dimethyloxolane
CID 102308399
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
CID 20718104
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
2-benzyl-5-ethyloxolane
CID 134971012
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane (CID 11727685) is (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane is CC1(C)O[C@@H](CI)C[C@H](Cc2ccccc2)O1.
What is the InChIKey of (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane?
The InChIKey is OMKIPRIQCXWDMP-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19IO2/c1-14(2)16-12(9-13(10-15)17-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane?
(4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane has a molecular weight of 346.21 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-benzyl-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11727685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).