2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane

C34H52O4S — CID 142663144

IUPAC2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C(C)=CCCC1(C)OCC(C)(C)CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H52O4S/c1-27(2)15-12-16-28(3)17-13-18-29(4)22-23-32(39(35,36)31-20-10-9-11-21-31)30(5)19-14-24-34(8)37-25-33(6,7)26-38-34/h9-11,15,17,19-22,32H,12-14,16,18,23-26H2,1-8H3
InChIKeyKXXDFALBSHYSSH-UHFFFAOYSA-N
MW556.85 g/mol
LogP9.15
Rot. Bonds14

About 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane

2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane (PubChem CID 142663144) has the molecular formula C34H52O4S and a molecular weight of 556.85 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane
PubChem CID142663144
Molecular FormulaC34H52O4S
Molecular Weight556.85 g/mol
Exact Mass556.36
IUPAC Name2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C(C)=CCCC1(C)OCC(C)(C)CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H52O4S/c1-27(2)15-12-16-28(3)17-13-18-29(4)22-23-32(39(35,36)31-20-10-9-11-21-31)30(5)19-14-24-34(8)37-25-33(6,7)26-38-34/h9-11,15,17,19-22,32H,12-14,16,18,23-26H2,1-8H3
InChIKeyKXXDFALBSHYSSH-UHFFFAOYSA-N
XLogP9.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.85
LogP ≤ 59.15
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-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane (CID 142663144) is 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane is CC(C)=CCCC(C)=CCCC(C)=CCC(C(C)=CCCC1(C)OCC(C)(C)CO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is KXXDFALBSHYSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4S/c1-27(2)15-12-16-28(3)17-13-18-29(4)22-23-32(39(35,36)31-20-10-9-11-21-31)30(5)19-14-24-34(8)37-25-33(6,7)26-38-34/h9-11,15,17,19-22,32H,12-14,16,18,23-26H2,1-8H3.
What are the key properties of 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane?
2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 556.85 g/mol, XLogP of 9.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 142663144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).