(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one

C11H17IO3 — CID 122380120

IUPAC(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one
SMILESO=C1OCC[C@](CI)(C2CCCCC2)O1
InChIInChI=1S/C11H17IO3/c12-8-11(6-7-14-10(13)15-11)9-4-2-1-3-5-9/h9H,1-8H2/t11-/m0/s1
InChIKeyRBFPGKOBFJIQLW-NSHDSACASA-N
MW324.16 g/mol
LogP3.30
Rot. Bonds2

About (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one

(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one (PubChem CID 122380120) has the molecular formula C11H17IO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one
PubChem CID122380120
Molecular FormulaC11H17IO3
Molecular Weight324.16 g/mol
Exact Mass324.02
IUPAC Name(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one
SMILESO=C1OCC[C@](CI)(C2CCCCC2)O1
InChIInChI=1S/C11H17IO3/c12-8-11(6-7-14-10(13)15-11)9-4-2-1-3-5-9/h9H,1-8H2/t11-/m0/s1
InChIKeyRBFPGKOBFJIQLW-NSHDSACASA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one?
The IUPAC name of (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one (CID 122380120) is (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one.
What is the SMILES notation for (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one?
The canonical SMILES for (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one is O=C1OCC[C@](CI)(C2CCCCC2)O1.
What is the InChIKey of (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one?
The InChIKey is RBFPGKOBFJIQLW-NSHDSACASA-N. The full InChI is InChI=1S/C11H17IO3/c12-8-11(6-7-14-10(13)15-11)9-4-2-1-3-5-9/h9H,1-8H2/t11-/m0/s1.
What are the key properties of (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one?
(4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one has a molecular weight of 324.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexyl-4-(iodomethyl)-1,3-dioxan-2-one is sourced from PubChem (CID 122380120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).