[(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

C21H40O2Si — CID 11187297

About [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

[(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (PubChem CID 11187297) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• PubChem CID: 11187297
• Molecular Formula: C21H40O2Si
• Molecular Weight: 352.64 g/mol
• Exact Mass: 352.28
• IUPAC Name: [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• SMILES: CC1(C)CCC[C@]2(C)[C@H](CO)C(CO[Si](C)(C)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C21H40O2Si/c1-19(2,3)24(7,8)23-15-16-10-11-18-20(4,5)12-9-13-21(18,6)17(16)14-22/h10,17-18,22H,9,11-15H2,1-8H3/t17-,18+,21-/m1/s1
• InChIKey: YQXRTEASOPVLFX-LVCYWYKZSA-N
• XLogP: 5.78
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The IUPAC name of [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (CID 11187297) is [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.

What is the SMILES notation for [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The canonical SMILES for [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is CC1(C)CCC[C@]2(C)[C@H](CO)C(CO[Si](C)(C)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The InChIKey is YQXRTEASOPVLFX-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-19(2,3)24(7,8)23-15-16-10-11-18-20(4,5)12-9-13-21(18,6)17(16)14-22/h10,17-18,22H,9,11-15H2,1-8H3/t17-,18+,21-/m1/s1.

What are the key properties of [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

[(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol has a molecular weight of 352.64 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,8aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 11187297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).