5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran

C13H22IO2- — CID 163590391

IUPAC5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran
SMILESC[C@H](C[I-]C1CCOCC1)C1=COCCC1
InChIInChI=1S/C13H22IO2/c1-11(12-3-2-6-16-10-12)9-14-13-4-7-15-8-5-13/h10-11,13H,2-9H2,1H3/q-1/t11-/m1/s1
InChIKeyDYAQPGCYTXYOQW-LLVKDONJSA-N
MW337.22 g/mol
LogP-0.42
Rot. Bonds4

About 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran

5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran (PubChem CID 163590391) has the molecular formula C13H22IO2- and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran
PubChem CID163590391
Molecular FormulaC13H22IO2-
Molecular Weight337.22 g/mol
Exact Mass337.07
IUPAC Name5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran
SMILESC[C@H](C[I-]C1CCOCC1)C1=COCCC1
InChIInChI=1S/C13H22IO2/c1-11(12-3-2-6-16-10-12)9-14-13-4-7-15-8-5-13/h10-11,13H,2-9H2,1H3/q-1/t11-/m1/s1
InChIKeyDYAQPGCYTXYOQW-LLVKDONJSA-N
XLogP-0.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 5-0.42
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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Related Compounds

4-[3-(Cyclohexylidenemethoxy)propyl]oxane
CID 176605226

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran?
The IUPAC name of 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran (CID 163590391) is 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran is C[C@H](C[I-]C1CCOCC1)C1=COCCC1.
What is the InChIKey of 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran?
The InChIKey is DYAQPGCYTXYOQW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22IO2/c1-11(12-3-2-6-16-10-12)9-14-13-4-7-15-8-5-13/h10-11,13H,2-9H2,1H3/q-1/t11-/m1/s1.
What are the key properties of 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran?
5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran has a molecular weight of 337.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(oxan-4-yliodanuidyl)propan-2-yl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 163590391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).