[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

C30H48O3Si — CID 59142183

About [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (PubChem CID 59142183) has the molecular formula C30H48O3Si and a molecular weight of 484.80 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
• PubChem CID: 59142183
• Molecular Formula: C30H48O3Si
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.34
• IUPAC Name: [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
• SMILES: C[C@H](C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H48O3Si/c1-22(14-12-15-23(2)33-34(7,8)29(3,4)5)25-19-20-26-27(18-13-21-30(25,26)6)32-28(31)24-16-10-9-11-17-24/h9-12,14,16-17,22-23,25-27H,13,15,18-21H2,1-8H3/b14-12+/t22-,23-,25-,26+,27+,30-/m1/s1
• InChIKey: PWJFLQLNCAIJQI-AMKTXHQISA-N
• XLogP: 8.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.80
LogP ≤ 5	8.42
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 [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?

The IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (CID 59142183) is [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.

What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?

The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is C[C@H](C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?

The InChIKey is PWJFLQLNCAIJQI-AMKTXHQISA-N. The full InChI is InChI=1S/C30H48O3Si/c1-22(14-12-15-23(2)33-34(7,8)29(3,4)5)25-19-20-26-27(18-13-21-30(25,26)6)32-28(31)24-16-10-9-11-17-24/h9-12,14,16-17,22-23,25-27H,13,15,18-21H2,1-8H3/b14-12+/t22-,23-,25-,26+,27+,30-/m1/s1.

What are the key properties of [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?

[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate has a molecular weight of 484.80 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is sourced from PubChem (CID 59142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).