3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane

C30H50OS — CID 5467352

About 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane

3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane (PubChem CID 5467352) has the molecular formula C30H50OS and a molecular weight of 458.80 g/mol. Its IUPAC name is 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane.

Molecular Properties

• Compound Name: 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane
• PubChem CID: 5467352
• Molecular Formula: C30H50OS
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.36
• IUPAC Name: 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane
• SMILES: C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1SC1(C)C)CC/C=C(\C)CCC1OC1(C)C
• InChI: InChI=1S/C30H50OS/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+
• InChIKey: FQVRTIUYKGARMY-TXLDAEQNSA-N
• XLogP: 9.74
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.80
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane?

The IUPAC name of 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane (CID 5467352) is 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane.

What is the SMILES notation for 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane?

The canonical SMILES for 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane is C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1SC1(C)C)CC/C=C(\C)CCC1OC1(C)C.

What is the InChIKey of 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane?

The InChIKey is FQVRTIUYKGARMY-TXLDAEQNSA-N. The full InChI is InChI=1S/C30H50OS/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+.

What are the key properties of 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane?

3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane has a molecular weight of 458.80 g/mol, XLogP of 9.74, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,7E,11E,15E)-18-(3,3-dimethylthiiran-2-yl)-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 5467352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).