methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

C23H40O5Si — CID 102399516

About methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate

methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (PubChem CID 102399516) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
• PubChem CID: 102399516
• Molecular Formula: C23H40O5Si
• Molecular Weight: 424.65 g/mol
• Exact Mass: 424.26
• IUPAC Name: methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate
• SMILES: CCCC(OC(C)=O)C1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C(=O)OC)CC1
• InChI: InChI=1S/C23H40O5Si/c1-9-10-19(27-16(2)24)17-13-14-23(21(25)26-6)18(15-17)11-12-20(23)28-29(7,8)22(3,4)5/h15,18-20H,9-14H2,1-8H3/t18-,19?,20-,23-/m1/s1
• InChIKey: LBJNKRWOBAUQFS-HCUTXMHJSA-N
• XLogP: 5.40
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?

The IUPAC name of methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate (CID 102399516) is methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate.

What is the SMILES notation for methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?

The canonical SMILES for methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is CCCC(OC(C)=O)C1=C[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C(=O)OC)CC1.

What is the InChIKey of methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?

The InChIKey is LBJNKRWOBAUQFS-HCUTXMHJSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-9-10-19(27-16(2)24)17-13-14-23(21(25)26-6)18(15-17)11-12-20(23)28-29(7,8)22(3,4)5/h15,18-20H,9-14H2,1-8H3/t18-,19?,20-,23-/m1/s1.

What are the key properties of methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate?

methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate has a molecular weight of 424.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,3aR,7aR)-6-(1-acetyloxybutyl)-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 102399516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).