(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one

C12H13IO2 — CID 10805321

IUPAC(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one
SMILESO=C1C[C@H](c2ccccc2)C[C@H](CI)O1
InChIInChI=1S/C12H13IO2/c13-8-11-6-10(7-12(14)15-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyMJTWJRURGKCCKB-GHMZBOCLSA-N
MW316.14 g/mol
LogP2.91
Rot. Bonds2

About (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one

(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one (PubChem CID 10805321) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one
PubChem CID10805321
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one
SMILESO=C1C[C@H](c2ccccc2)C[C@H](CI)O1
InChIInChI=1S/C12H13IO2/c13-8-11-6-10(7-12(14)15-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyMJTWJRURGKCCKB-GHMZBOCLSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one?
The IUPAC name of (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one (CID 10805321) is (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one.
What is the SMILES notation for (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one?
The canonical SMILES for (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one is O=C1C[C@H](c2ccccc2)C[C@H](CI)O1.
What is the InChIKey of (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one?
The InChIKey is MJTWJRURGKCCKB-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13IO2/c13-8-11-6-10(7-12(14)15-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1.
What are the key properties of (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one?
(4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one has a molecular weight of 316.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(iodomethyl)-4-phenyloxan-2-one is sourced from PubChem (CID 10805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).