(2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C32H44O2SSi — CID 100915208

About (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 100915208) has the molecular formula C32H44O2SSi and a molecular weight of 520.86 g/mol. Its IUPAC name is (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

• Compound Name: (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
• PubChem CID: 100915208
• Molecular Formula: C32H44O2SSi
• Molecular Weight: 520.86 g/mol
• Exact Mass: 520.28
• IUPAC Name: (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
• SMILES: CCCCS/C=C1\CC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@]2(C)C1=O
• InChI: InChI=1S/C32H44O2SSi/c1-6-7-22-35-24-25-18-19-26-23-27(20-21-32(26,5)30(25)33)34-36(31(2,3)4,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,24,26-27H,6-7,18-23H2,1-5H3/b25-24+/t26-,27+,32+/m1/s1
• InChIKey: CSUYQHSCDZQRKX-UWXNBLNMSA-N
• XLogP: 7.52
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.86
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?

The IUPAC name of (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 100915208) is (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

What is the SMILES notation for (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?

The canonical SMILES for (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is CCCCS/C=C1\CC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@]2(C)C1=O.

What is the InChIKey of (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?

The InChIKey is CSUYQHSCDZQRKX-UWXNBLNMSA-N. The full InChI is InChI=1S/C32H44O2SSi/c1-6-7-22-35-24-25-18-19-26-23-27(20-21-32(26,5)30(25)33)34-36(31(2,3)4,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,24,26-27H,6-7,18-23H2,1-5H3/b25-24+/t26-,27+,32+/m1/s1.

What are the key properties of (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?

(2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 520.86 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4aR,6S,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-(butylsulfanylmethylidene)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 100915208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).