(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane

C13H17IO — CID 101398693

IUPAC(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane
SMILESCc1ccc(C2(C)C[C@H](I)CCO2)cc1
InChIInChI=1S/C13H17IO/c1-10-3-5-11(6-4-10)13(2)9-12(14)7-8-15-13/h3-6,12H,7-9H2,1-2H3/t12-,13?/m1/s1
InChIKeyFIGFSPXTNHLMNJ-PZORYLMUSA-N
MW316.18 g/mol
LogP3.82
Rot. Bonds1

About (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane

(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane (PubChem CID 101398693) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane.

Molecular Properties

Compound Name(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane
PubChem CID101398693
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane
SMILESCc1ccc(C2(C)C[C@H](I)CCO2)cc1
InChIInChI=1S/C13H17IO/c1-10-3-5-11(6-4-10)13(2)9-12(14)7-8-15-13/h3-6,12H,7-9H2,1-2H3/t12-,13?/m1/s1
InChIKeyFIGFSPXTNHLMNJ-PZORYLMUSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(4-methylphenyl)oxane
CID 132966146
[2-methyl-2-(4-methylphenyl)oxolan-3-yl]methanamine
CID 105458004
2,2,5-trimethyl-5-(4-methylphenyl)-1,4-dioxane
CID 163509320
(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11108295
(3R,6S)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11097484
2-methyl-2-[4-(2-methyloxetan-2-yl)phenyl]oxetane
CID 66751710
2,2-bis(4-methylphenyl)oxirane
CID 12692604
2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
CID 10051714
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane
CID 146305548
4-iodo-1,9-dioxaspiro[5.5]undecane
CID 79923455
3,7-dimethyl-3,7-bis(4-methylphenyl)bicyclo[3.3.1]nonane
CID 143365139
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592

Frequently Asked Questions

What is the IUPAC name of (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane?
The IUPAC name of (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane (CID 101398693) is (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane.
What is the SMILES notation for (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane?
The canonical SMILES for (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane is Cc1ccc(C2(C)C[C@H](I)CCO2)cc1.
What is the InChIKey of (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane?
The InChIKey is FIGFSPXTNHLMNJ-PZORYLMUSA-N. The full InChI is InChI=1S/C13H17IO/c1-10-3-5-11(6-4-10)13(2)9-12(14)7-8-15-13/h3-6,12H,7-9H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane?
(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane has a molecular weight of 316.18 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane is sourced from PubChem (CID 101398693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).