(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

C19H36O2Si — CID 10245727

About (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 10245727) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
• PubChem CID: 10245727
• Molecular Formula: C19H36O2Si
• Molecular Weight: 324.58 g/mol
• Exact Mass: 324.25
• IUPAC Name: (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)CCC[C@@H]12
• InChI: InChI=1S/C19H36O2Si/c1-17(2,3)22(7,8)21-16-12-13-19(6)14(18(16,4)5)10-9-11-15(19)20/h14,16H,9-13H2,1-8H3/t14-,16-,19-/m0/s1
• InChIKey: RBSSFASETIHXRO-QOKNQOGYSA-N
• XLogP: 5.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.58
LogP ≤ 5	5.57
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 (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?

The IUPAC name of (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 10245727) is (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

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

The canonical SMILES for (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)CCC[C@@H]12.

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

The InChIKey is RBSSFASETIHXRO-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-17(2,3)22(7,8)21-16-12-13-19(6)14(18(16,4)5)10-9-11-15(19)20/h14,16H,9-13H2,1-8H3/t14-,16-,19-/m0/s1.

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

(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 324.58 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10245727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).