ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate

C23H40O3Si — CID 15941189

About ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate

ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate (PubChem CID 15941189) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate
• PubChem CID: 15941189
• Molecular Formula: C23H40O3Si
• Molecular Weight: 392.66 g/mol
• Exact Mass: 392.27
• IUPAC Name: ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate
• SMILES: C=C1CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(C)CCC[C@]2(C)[C@@H]1C(=O)OCC
• InChI: InChI=1S/C23H40O3Si/c1-11-25-20(24)18-16(2)15-17(26-27(9,10)21(3,4)5)19-22(6,7)13-12-14-23(18,19)8/h18H,2,11-15H2,1,3-10H3/t18-,23+/m0/s1
• InChIKey: JVVHTUVOOXMBQV-FDDCHVKYSA-N
• XLogP: 6.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.66
LogP ≤ 5	6.62
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 (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate?

The IUPAC name of ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate (CID 15941189) is ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate.

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

The canonical SMILES for ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate is C=C1CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(C)CCC[C@]2(C)[C@@H]1C(=O)OCC.

What is the InChIKey of ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate?

The InChIKey is JVVHTUVOOXMBQV-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-11-25-20(24)18-16(2)15-17(26-27(9,10)21(3,4)5)19-22(6,7)13-12-14-23(18,19)8/h18H,2,11-15H2,1,3-10H3/t18-,23+/m0/s1.

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

ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 15941189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).