[(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C27H42O3SSi — CID 10790711

About [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10790711) has the molecular formula C27H42O3SSi and a molecular weight of 474.78 g/mol. Its IUPAC name is [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10790711
• Molecular Formula: C27H42O3SSi
• Molecular Weight: 474.78 g/mol
• Exact Mass: 474.26
• IUPAC Name: [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]2C=C1
• InChI: InChI=1S/C27H42O3SSi/c1-20-15-16-23-26(5,6)18-17-24(30-32(8,9)25(2,3)4)27(23,7)22(20)19-31(28,29)21-13-11-10-12-14-21/h10-16,23-24H,17-19H2,1-9H3/t23-,24-,27+/m0/s1
• InChIKey: QZLQPRBRYCESCA-NLJOTIRTSA-N
• XLogP: 7.18
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.78
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 10790711) is [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is CC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]2C=C1.

What is the InChIKey of [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is QZLQPRBRYCESCA-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H42O3SSi/c1-20-15-16-23-26(5,6)18-17-24(30-32(8,9)25(2,3)4)27(23,7)22(20)19-31(28,29)21-13-11-10-12-14-21/h10-16,23-24H,17-19H2,1-9H3/t23-,24-,27+/m0/s1.

What are the key properties of [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 474.78 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,8aS)-8-(benzenesulfonylmethyl)-4,4,7,8a-tetramethyl-1,2,3,4a-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10790711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).