[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate

C26H32O5S — CID 59861601

IUPAC[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate
SMILESC=CC(CCc1ccccc1)C(CC(C=C)C1OCCO1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O5S/c1-4-22(14-13-21-9-7-6-8-10-21)25(19-23(5-2)26-29-17-18-30-26)31-32(27,28)24-15-11-20(3)12-16-24/h4-12,15-16,22-23,25-26H,1-2,13-14,17-19H2,3H3
InChIKeyMHZUNAUYPBCIAL-UHFFFAOYSA-N
MW456.60 g/mol
LogP5.07
Rot. Bonds12

About [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate

[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate (PubChem CID 59861601) has the molecular formula C26H32O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate
PubChem CID59861601
Molecular FormulaC26H32O5S
Molecular Weight456.60 g/mol
Exact Mass456.20
IUPAC Name[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate
SMILESC=CC(CCc1ccccc1)C(CC(C=C)C1OCCO1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O5S/c1-4-22(14-13-21-9-7-6-8-10-21)25(19-23(5-2)26-29-17-18-30-26)31-32(27,28)24-15-11-20(3)12-16-24/h4-12,15-16,22-23,25-26H,1-2,13-14,17-19H2,3H3
InChIKeyMHZUNAUYPBCIAL-UHFFFAOYSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate (CID 59861601) is [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate is C=CC(CCc1ccccc1)C(CC(C=C)C1OCCO1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate?
The InChIKey is MHZUNAUYPBCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5S/c1-4-22(14-13-21-9-7-6-8-10-21)25(19-23(5-2)26-29-17-18-30-26)31-32(27,28)24-15-11-20(3)12-16-24/h4-12,15-16,22-23,25-26H,1-2,13-14,17-19H2,3H3.
What are the key properties of [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate?
[6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate has a molecular weight of 456.60 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-dioxolan-2-yl)-3-(2-phenylethyl)octa-1,7-dien-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59861601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).