[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C24H42O3Si — CID 10740129

About [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 10740129) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• PubChem CID: 10740129
• Molecular Formula: C24H42O3Si
• Molecular Weight: 406.68 g/mol
• Exact Mass: 406.29
• IUPAC Name: [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21
• InChI: InChI=1S/C24H42O3Si/c1-10-17(3)23(25)27-21-14-16(2)13-19-12-11-18(4)20(22(19)21)15-26-28(8,9)24(5,6)7/h11-13,16-18,20-22H,10,14-15H2,1-9H3/t16-,17+,18+,20+,21+,22+/m1/s1
• InChIKey: FPXBTBFMISPFFG-LHZXLZLDSA-N
• XLogP: 6.37
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.68
LogP ≤ 5	6.37
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,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 10740129) is [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]21.

What is the InChIKey of [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The InChIKey is FPXBTBFMISPFFG-LHZXLZLDSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-10-17(3)23(25)27-21-14-16(2)13-19-12-11-18(4)20(22(19)21)15-26-28(8,9)24(5,6)7/h11-13,16-18,20-22H,10,14-15H2,1-9H3/t16-,17+,18+,20+,21+,22+/m1/s1.

What are the key properties of [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 406.68 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10740129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).