2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane

C30H44O4S — CID 10436064

IUPAC2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O4S/c1-24(2)11-9-12-25(3)13-10-14-26(4)17-19-29(35(31,32)28-15-7-6-8-16-28)23-27(5)18-20-30-33-21-22-34-30/h6-8,11,13,15-17,23,29-30H,9-10,12,14,18-22H2,1-5H3/b25-13+,26-17+,27-23+
InChIKeyXKRSKIVWMBVHNX-WSODOIEYSA-N
MW500.75 g/mol
LogP7.74
Rot. Bonds14

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

2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane (PubChem CID 10436064) has the molecular formula C30H44O4S and a molecular weight of 500.75 g/mol. Its IUPAC name is 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane
PubChem CID10436064
Molecular FormulaC30H44O4S
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O4S/c1-24(2)11-9-12-25(3)13-10-14-26(4)17-19-29(35(31,32)28-15-7-6-8-16-28)23-27(5)18-20-30-33-21-22-34-30/h6-8,11,13,15-17,23,29-30H,9-10,12,14,18-22H2,1-5H3/b25-13+,26-17+,27-23+
InChIKeyXKRSKIVWMBVHNX-WSODOIEYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 57.74
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-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane?
The IUPAC name of 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane (CID 10436064) is 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane?
The canonical SMILES for 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(/C=C(\C)CCC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane?
The InChIKey is XKRSKIVWMBVHNX-WSODOIEYSA-N. The full InChI is InChI=1S/C30H44O4S/c1-24(2)11-9-12-25(3)13-10-14-26(4)17-19-29(35(31,32)28-15-7-6-8-16-28)23-27(5)18-20-30-33-21-22-34-30/h6-8,11,13,15-17,23,29-30H,9-10,12,14,18-22H2,1-5H3/b25-13+,26-17+,27-23+.
What are the key properties of 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane?
2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane has a molecular weight of 500.75 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane is sourced from PubChem (CID 10436064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).