5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol

C28H42O4S — CID 54240034

IUPAC5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol
SMILESCOC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C)=CCO
InChIInChI=1S/C28H42O4S/c1-21(2)9-8-10-23(4)19-28(33(30,31)27-13-11-22(3)12-14-27)20-25(6)18-26(32-7)17-24(5)15-16-29/h9,11-15,18-19,26,28-29H,8,10,16-17,20H2,1-7H3
InChIKeyQPJDPUAFZMMKPY-UHFFFAOYSA-N
MW474.71 g/mol
LogP6.51
Rot. Bonds13

About 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol

5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol (PubChem CID 54240034) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol.

Molecular Properties

Compound Name5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol
PubChem CID54240034
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol
SMILESCOC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C)=CCO
InChIInChI=1S/C28H42O4S/c1-21(2)9-8-10-23(4)19-28(33(30,31)27-13-11-22(3)12-14-27)20-25(6)18-26(32-7)17-24(5)15-16-29/h9,11-15,18-19,26,28-29H,8,10,16-17,20H2,1-7H3
InChIKeyQPJDPUAFZMMKPY-UHFFFAOYSA-N
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
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 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol?
The IUPAC name of 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol (CID 54240034) is 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol.
What is the SMILES notation for 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol?
The canonical SMILES for 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol is COC(C=C(C)CC(C=C(C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C)=CCO.
What is the InChIKey of 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol?
The InChIKey is QPJDPUAFZMMKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-21(2)9-8-10-23(4)19-28(33(30,31)27-13-11-22(3)12-14-27)20-25(6)18-26(32-7)17-24(5)15-16-29/h9,11-15,18-19,26,28-29H,8,10,16-17,20H2,1-7H3.
What are the key properties of 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol?
5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol has a molecular weight of 474.71 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraen-1-ol is sourced from PubChem (CID 54240034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).