[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate

C15H23IO4 — CID 134919574

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](I)CC1CCCCC1
InChIInChI=1S/C15H23IO4/c1-15(2)9-19-14(18)12(15)20-13(17)11(16)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyNEJICMLGISKLIR-RYUDHWBXSA-N
MW394.25 g/mol
LogP3.26
Rot. Bonds4

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate (PubChem CID 134919574) has the molecular formula C15H23IO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate
PubChem CID134919574
Molecular FormulaC15H23IO4
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](I)CC1CCCCC1
InChIInChI=1S/C15H23IO4/c1-15(2)9-19-14(18)12(15)20-13(17)11(16)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyNEJICMLGISKLIR-RYUDHWBXSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate (CID 134919574) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate is CC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](I)CC1CCCCC1.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate?
The InChIKey is NEJICMLGISKLIR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23IO4/c1-15(2)9-19-14(18)12(15)20-13(17)11(16)8-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate has a molecular weight of 394.25 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate is sourced from PubChem (CID 134919574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).