(1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C26H40O2Si — CID 70303794

About (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 70303794) has the molecular formula C26H40O2Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 70303794
• Molecular Formula: C26H40O2Si
• Molecular Weight: 412.69 g/mol
• Exact Mass: 412.28
• IUPAC Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: C[C@H](/C=C/c1ccc(C(C)(C)O[Si](C)(C)C)cc1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C26H40O2Si/c1-19(22-16-17-23-24(27)9-8-18-26(22,23)4)10-11-20-12-14-21(15-13-20)25(2,3)28-29(5,6)7/h10-15,19,22-23H,8-9,16-18H2,1-7H3/b11-10+/t19-,22-,23+,26-/m1/s1
• InChIKey: WKOJQJVMOYMNPU-VIGMRXMGSA-N
• XLogP: 7.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 70303794) is (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](/C=C/c1ccc(C(C)(C)O[Si](C)(C)C)cc1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.

What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is WKOJQJVMOYMNPU-VIGMRXMGSA-N. The full InChI is InChI=1S/C26H40O2Si/c1-19(22-16-17-23-24(27)9-8-18-26(22,23)4)10-11-20-12-14-21(15-13-20)25(2,3)28-29(5,6)7/h10-15,19,22-23H,8-9,16-18H2,1-7H3/b11-10+/t19-,22-,23+,26-/m1/s1.

What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

(1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 412.69 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 70303794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).