(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane

C13H17IO — CID 58035404

IUPAC(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane
SMILESCc1ccc([C@@H]2CCC[C@H](CI)O2)cc1
InChIInChI=1S/C13H17IO/c1-10-5-7-11(8-6-10)13-4-2-3-12(9-14)15-13/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1
InChIKeyGCYUMQHRLBUPGH-OLZOCXBDSA-N
MW316.18 g/mol
LogP4.04
Rot. Bonds2

About (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane

(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane (PubChem CID 58035404) has the molecular formula C13H17IO and a molecular weight of 316.18 g/mol. Its IUPAC name is (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane.

Molecular Properties

Compound Name(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane
PubChem CID58035404
Molecular FormulaC13H17IO
Molecular Weight316.18 g/mol
Exact Mass316.03
IUPAC Name(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane
SMILESCc1ccc([C@@H]2CCC[C@H](CI)O2)cc1
InChIInChI=1S/C13H17IO/c1-10-5-7-11(8-6-10)13-4-2-3-12(9-14)15-13/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1
InChIKeyGCYUMQHRLBUPGH-OLZOCXBDSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane?
The IUPAC name of (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane (CID 58035404) is (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane.
What is the SMILES notation for (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane?
The canonical SMILES for (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane is Cc1ccc([C@@H]2CCC[C@H](CI)O2)cc1.
What is the InChIKey of (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane?
The InChIKey is GCYUMQHRLBUPGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17IO/c1-10-5-7-11(8-6-10)13-4-2-3-12(9-14)15-13/h5-8,12-13H,2-4,9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane?
(2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane has a molecular weight of 316.18 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-(iodomethyl)-6-(4-methylphenyl)oxane is sourced from PubChem (CID 58035404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).