2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane

C21H30O4S — CID 11326427

IUPAC2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C21H30O4S/c1-18(14-16-26(22,23)20-11-4-3-5-12-20)9-8-10-19(2)17-25-21-13-6-7-15-24-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+
InChIKeyXTISQTRZLPKJBL-OEKAKLLGSA-N
MW378.53 g/mol
LogP4.68
Rot. Bonds9

About 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane

2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane (PubChem CID 11326427) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
PubChem CID11326427
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C21H30O4S/c1-18(14-16-26(22,23)20-11-4-3-5-12-20)9-8-10-19(2)17-25-21-13-6-7-15-24-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+
InChIKeyXTISQTRZLPKJBL-OEKAKLLGSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane (CID 11326427) is 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane is C/C(=C\CS(=O)(=O)c1ccccc1)CC/C=C(\C)COC1CCCCO1.
What is the InChIKey of 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane?
The InChIKey is XTISQTRZLPKJBL-OEKAKLLGSA-N. The full InChI is InChI=1S/C21H30O4S/c1-18(14-16-26(22,23)20-11-4-3-5-12-20)9-8-10-19(2)17-25-21-13-6-7-15-24-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+.
What are the key properties of 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane?
2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane has a molecular weight of 378.53 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane is sourced from PubChem (CID 11326427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).