(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

C16H25IO2 — CID 24740597

IUPAC(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(=C/[C@H](C)CI)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C16H25IO2/c1-12(2)18-16-7-5-6-15(19-16)9-8-13(3)10-14(4)11-17/h5,7-10,12,14-16H,6,11H2,1-4H3/b9-8+,13-10-/t14-,15+,16+/m0/s1
InChIKeyDIPHRMCUHFFYBH-VLGPMISOSA-N
MW376.28 g/mol
LogP4.66
Rot. Bonds6

About (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran

(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (PubChem CID 24740597) has the molecular formula C16H25IO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
PubChem CID24740597
Molecular FormulaC16H25IO2
Molecular Weight376.28 g/mol
Exact Mass376.09
IUPAC Name(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran
SMILESCC(=C/[C@H](C)CI)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C16H25IO2/c1-12(2)18-16-7-5-6-15(19-16)9-8-13(3)10-14(4)11-17/h5,7-10,12,14-16H,6,11H2,1-4H3/b9-8+,13-10-/t14-,15+,16+/m0/s1
InChIKeyDIPHRMCUHFFYBH-VLGPMISOSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran (CID 24740597) is (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is CC(=C/[C@H](C)CI)/C=C/[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
The InChIKey is DIPHRMCUHFFYBH-VLGPMISOSA-N. The full InChI is InChI=1S/C16H25IO2/c1-12(2)18-16-7-5-6-15(19-16)9-8-13(3)10-14(4)11-17/h5,7-10,12,14-16H,6,11H2,1-4H3/b9-8+,13-10-/t14-,15+,16+/m0/s1.
What are the key properties of (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran?
(2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran has a molecular weight of 376.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[(1E,3Z,5S)-6-iodo-3,5-dimethylhexa-1,3-dienyl]-6-propan-2-yloxy-3,6-dihydro-2H-pyran is sourced from PubChem (CID 24740597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).