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

C25H44O3Si — CID 10432294

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

[(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 10432294) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• PubChem CID: 10432294
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]21
• InChI: InChI=1S/C25H44O3Si/c1-9-18(2)24(26)28-22-14-10-12-20-16-15-19(3)21(23(20)22)13-11-17-27-29(7,8)25(4,5)6/h12,15-16,18-19,21-23H,9-11,13-14,17H2,1-8H3/t18-,19-,21-,22-,23-/m0/s1
• InChIKey: BBIOGXRPNSVBCH-KHKYPALMSA-N
• XLogP: 6.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	6.90
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'}

Frequently Asked Questions

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

The IUPAC name of [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 10432294) is [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

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

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

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

The InChIKey is BBIOGXRPNSVBCH-KHKYPALMSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-9-18(2)24(26)28-22-14-10-12-20-16-15-19(3)21(23(20)22)13-11-17-27-29(7,8)25(4,5)6/h12,15-16,18-19,21-23H,9-11,13-14,17H2,1-8H3/t18-,19-,21-,22-,23-/m0/s1.

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

[(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 420.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,7S,8S,8aR)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10432294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).