tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane

C34H58O4SSi — CID 14059927

About tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane

tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane (PubChem CID 14059927) has the molecular formula C34H58O4SSi and a molecular weight of 590.99 g/mol. Its IUPAC name is tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane
• PubChem CID: 14059927
• Molecular Formula: C34H58O4SSi
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.38
• IUPAC Name: tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane
• SMILES: COCO[C@@](C)(CCC=C(C)C)[C@H]1CC[C@](C)([C@H](CC/C=C(\C)CSc2ccccc2)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C34H58O4SSi/c1-27(2)17-16-23-33(7,36-26-35-9)30-22-24-34(8,37-30)31(38-40(10,11)32(4,5)6)21-15-18-28(3)25-39-29-19-13-12-14-20-29/h12-14,17-20,30-31H,15-16,21-26H2,1-11H3/b28-18+/t30-,31+,33+,34-/m1/s1
• InChIKey: APFHKVPVHUYHKP-ZDCMBMLNSA-N
• XLogP: 9.96
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane (CID 14059927) is tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane is COCO[C@@](C)(CCC=C(C)C)[C@H]1CC[C@](C)([C@H](CC/C=C(\C)CSc2ccccc2)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane?

The InChIKey is APFHKVPVHUYHKP-ZDCMBMLNSA-N. The full InChI is InChI=1S/C34H58O4SSi/c1-27(2)17-16-23-33(7,36-26-35-9)30-22-24-34(8,37-30)31(38-40(10,11)32(4,5)6)21-15-18-28(3)25-39-29-19-13-12-14-20-29/h12-14,17-20,30-31H,15-16,21-26H2,1-11H3/b28-18+/t30-,31+,33+,34-/m1/s1.

What are the key properties of tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane?

tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane has a molecular weight of 590.99 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,1S)-1-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5-methyl-6-phenylsulfanylhex-4-enoxy]-dimethylsilane is sourced from PubChem (CID 14059927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).