[(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

C31H52O2Si — CID 156904487

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

[(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 156904487) has the molecular formula C31H52O2Si and a molecular weight of 484.84 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
• PubChem CID: 156904487
• Molecular Formula: C31H52O2Si
• Molecular Weight: 484.84 g/mol
• Exact Mass: 484.37
• IUPAC Name: [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@@H](OCc3ccccc3)C(C)C)CC[C@@H]12
• InChI: InChI=1S/C31H52O2Si/c1-8-34(9-2,10-3)33-30-17-14-22-31(7)27(19-20-28(30)31)25(6)18-21-29(24(4)5)32-23-26-15-12-11-13-16-26/h11-13,15-16,18,21,24-25,27-30H,8-10,14,17,19-20,22-23H2,1-7H3/b21-18+/t25-,27-,28+,29-,30+,31-/m1/s1
• InChIKey: PWARWYZRIZFFPS-QFYJSIHJSA-N
• XLogP: 9.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.84
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 156904487) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@@H](OCc3ccccc3)C(C)C)CC[C@@H]12.

What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

The InChIKey is PWARWYZRIZFFPS-QFYJSIHJSA-N. The full InChI is InChI=1S/C31H52O2Si/c1-8-34(9-2,10-3)33-30-17-14-22-31(7)27(19-20-28(30)31)25(6)18-21-29(24(4)5)32-23-26-15-12-11-13-16-26/h11-13,15-16,18,21,24-25,27-30H,8-10,14,17,19-20,22-23H2,1-7H3/b21-18+/t25-,27-,28+,29-,30+,31-/m1/s1.

What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?

[(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 484.84 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 156904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).