[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate

C31H44O6S — CID 54029570

IUPAC[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(C)CC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C31H44O6S/c1-22(2)10-9-11-24(4)20-31(38(34,35)30-14-12-23(3)13-15-30)21-26(6)19-29(37-28(8)33)18-25(5)16-17-36-27(7)32/h10,12-16,19-20,29,31H,9,11,17-18,21H2,1-8H3
InChIKeyLEPYAFDYJLRFHY-UHFFFAOYSA-N
MW544.75 g/mol
LogP7.00
Rot. Bonds14

About [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate

[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 54029570) has the molecular formula C31H44O6S and a molecular weight of 544.75 g/mol. Its IUPAC name is [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID54029570
Molecular FormulaC31H44O6S
Molecular Weight544.75 g/mol
Exact Mass544.29
IUPAC Name[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(C)CC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C31H44O6S/c1-22(2)10-9-11-24(4)20-31(38(34,35)30-14-12-23(3)13-15-30)21-26(6)19-29(37-28(8)33)18-25(5)16-17-36-27(7)32/h10,12-16,19-20,29,31H,9,11,17-18,21H2,1-8H3
InChIKeyLEPYAFDYJLRFHY-UHFFFAOYSA-N
XLogP7.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate (CID 54029570) is [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OCC=C(C)CC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is LEPYAFDYJLRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6S/c1-22(2)10-9-11-24(4)20-31(38(34,35)30-14-12-23(3)13-15-30)21-26(6)19-29(37-28(8)33)18-25(5)16-17-36-27(7)32/h10,12-16,19-20,29,31H,9,11,17-18,21H2,1-8H3.
What are the key properties of [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate?
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 544.75 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 54029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).