(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

C17H29F3O2Si — CID 10760343

About (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol

(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (PubChem CID 10760343) has the molecular formula C17H29F3O2Si and a molecular weight of 350.50 g/mol. Its IUPAC name is (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
• PubChem CID: 10760343
• Molecular Formula: C17H29F3O2Si
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.19
• IUPAC Name: (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CCC[C@H](O)[C@@]2(C(F)(F)F)CC1
• InChI: InChI=1S/C17H29F3O2Si/c1-15(2,3)23(4,5)22-13-9-10-16(17(18,19)20)12(11-13)7-6-8-14(16)21/h11,13-14,21H,6-10H2,1-5H3/t13-,14-,16+/m0/s1
• InChIKey: HHQZJZWKPKYKBW-OFQRWUPVSA-N
• XLogP: 5.19
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.50
LogP ≤ 5	5.19
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,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol?

The IUPAC name of (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol (CID 10760343) is (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol.

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

The canonical SMILES for (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CCC[C@H](O)[C@@]2(C(F)(F)F)CC1.

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

The InChIKey is HHQZJZWKPKYKBW-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H29F3O2Si/c1-15(2,3)23(4,5)22-13-9-10-16(17(18,19)20)12(11-13)7-6-8-14(16)21/h11,13-14,21H,6-10H2,1-5H3/t13-,14-,16+/m0/s1.

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

(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol has a molecular weight of 350.50 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 10760343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).