ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C25H46O3Si — CID 11729529

About ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11729529) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 11729529
• Molecular Formula: C25H46O3Si
• Molecular Weight: 422.73 g/mol
• Exact Mass: 422.32
• IUPAC Name: ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: CCOC(=O)[C@]1(C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H]2CCCC[C@H]21
• InChI: InChI=1S/C25H46O3Si/c1-10-20(28-29(8,9)24(4,5)6)17-22-18(3)16-19-14-12-13-15-21(19)25(22,7)23(26)27-11-2/h16,19-22H,10-15,17H2,1-9H3/t19-,20+,21+,22+,25-/m0/s1
• InChIKey: MGVDHMSAIKODGH-UDCDXJBOSA-N
• XLogP: 7.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11729529) is ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H]2CCCC[C@H]21.

What is the InChIKey of ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is MGVDHMSAIKODGH-UDCDXJBOSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-10-20(28-29(8,9)24(4,5)6)17-22-18(3)16-19-14-12-13-15-21(19)25(22,7)23(26)27-11-2/h16,19-22H,10-15,17H2,1-9H3/t19-,20+,21+,22+,25-/m0/s1.

What are the key properties of ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 422.73 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11729529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).