tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane

C26H40OSSi — CID 135007886

About tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane

tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane (PubChem CID 135007886) has the molecular formula C26H40OSSi and a molecular weight of 428.76 g/mol. Its IUPAC name is tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
• PubChem CID: 135007886
• Molecular Formula: C26H40OSSi
• Molecular Weight: 428.76 g/mol
• Exact Mass: 428.26
• IUPAC Name: tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane
• SMILES: CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)C1=CCCC=C1
• InChI: InChI=1S/C26H40OSSi/c1-20(2)25(27-29(7,8)26(4,5)6)21(3)19-24(22-15-11-9-12-16-22)28-23-17-13-10-14-18-23/h10-11,13-21,25H,9,12H2,1-8H3/b24-19-/t21-,25+/m0/s1
• InChIKey: DHFHNKFVKKCQCB-LSSMNVQJSA-N
• XLogP: 8.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.76
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane (CID 135007886) is tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\Sc1ccccc1)C1=CCCC=C1.

What is the InChIKey of tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?

The InChIKey is DHFHNKFVKKCQCB-LSSMNVQJSA-N. The full InChI is InChI=1S/C26H40OSSi/c1-20(2)25(27-29(7,8)26(4,5)6)21(3)19-24(22-15-11-9-12-16-22)28-23-17-13-10-14-18-23/h10-11,13-21,25H,9,12H2,1-8H3/b24-19-/t21-,25+/m0/s1.

What are the key properties of tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane?

tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane has a molecular weight of 428.76 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(Z,3R,4S)-6-cyclohexa-1,5-dien-1-yl-2,4-dimethyl-6-phenylsulfanylhex-5-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 135007886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).