2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane

C29H50OS — CID 11797730

About 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane (PubChem CID 11797730) has the molecular formula C29H50OS and a molecular weight of 448.79 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane
• PubChem CID: 11797730
• Molecular Formula: C29H50OS
• Molecular Weight: 448.79 g/mol
• Exact Mass: 448.37
• IUPAC Name: 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane
• SMILES: [3H]C(C/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)SC(C)CCC=C(C)C
• InChI: InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+/i22T
• InChIKey: CRZHANPLXOIADK-RRGSCXRXSA-N
• XLogP: 9.60
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.79
LogP ≤ 5	9.60
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 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane?

The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane (CID 11797730) is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane.

What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane?

The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane is [3H]C(C/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)SC(C)CCC=C(C)C.

What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane?

The InChIKey is CRZHANPLXOIADK-RRGSCXRXSA-N. The full InChI is InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+/i22T.

What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane?

2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane has a molecular weight of 448.79 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)-14-tritiotetradeca-3,7,11-trienyl]oxirane is sourced from PubChem (CID 11797730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).