[(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C27H40O2SSi — CID 11091730

About [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11091730) has the molecular formula C27H40O2SSi and a molecular weight of 456.77 g/mol. Its IUPAC name is [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11091730
• Molecular Formula: C27H40O2SSi
• Molecular Weight: 456.77 g/mol
• Exact Mass: 456.25
• IUPAC Name: [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC1=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)/C1=C/[S@](=O)c1ccccc1
• InChI: InChI=1S/C27H40O2SSi/c1-20-15-16-23-26(5,6)18-17-24(29-31(8,9)25(2,3)4)27(23,7)22(20)19-30(28)21-13-11-10-12-14-21/h10-16,19,24H,17-18H2,1-9H3/b22-19+/t24-,27-,30+/m1/s1
• InChIKey: RYUJYMIZFUZKRP-JAASCZNWSA-N
• XLogP: 7.78
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.77
LogP ≤ 5	7.78
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 [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 11091730) is [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is CC1=CC=C2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)/C1=C/[S@](=O)c1ccccc1.

What is the InChIKey of [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is RYUJYMIZFUZKRP-JAASCZNWSA-N. The full InChI is InChI=1S/C27H40O2SSi/c1-20-15-16-23-26(5,6)18-17-24(29-31(8,9)25(2,3)4)27(23,7)22(20)19-30(28)21-13-11-10-12-14-21/h10-16,19,24H,17-18H2,1-9H3/b22-19+/t24-,27-,30+/m1/s1.

What are the key properties of [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

[(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 456.77 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8E,8aS)-4,4,7,8a-tetramethyl-8-[[(S)-phenylsulfinyl]methylidene]-2,3-dihydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11091730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).