[(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane

C28H38OSi — CID 99771961

About [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane

[(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 99771961) has the molecular formula C28H38OSi and a molecular weight of 418.70 g/mol. Its IUPAC name is [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
• PubChem CID: 99771961
• Molecular Formula: C28H38OSi
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.27
• IUPAC Name: [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
• SMILES: C[C@H]1CCCC2=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@]21C
• InChI: InChI=1S/C28H38OSi/c1-22-13-12-14-23-21-24(19-20-28(22,23)5)29-30(27(2,3)4,25-15-8-6-9-16-25)26-17-10-7-11-18-26/h6-11,15-18,21-22,24H,12-14,19-20H2,1-5H3/t22-,24+,28+/m0/s1
• InChIKey: RHFYZNLWSJRIBA-ZQIDGUAPSA-N
• XLogP: 6.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?

The IUPAC name of [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane (CID 99771961) is [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane is C[C@H]1CCCC2=C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@]21C.

What is the InChIKey of [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?

The InChIKey is RHFYZNLWSJRIBA-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H38OSi/c1-22-13-12-14-23-21-24(19-20-28(22,23)5)29-30(27(2,3)4,25-15-8-6-9-16-25)26-17-10-7-11-18-26/h6-11,15-18,21-22,24H,12-14,19-20H2,1-5H3/t22-,24+,28+/m0/s1.

What are the key properties of [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane?

[(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 418.70 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 99771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).