(1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H40O3Si — CID 102429028

About (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 102429028) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 102429028
• Molecular Formula: C22H40O3Si
• Molecular Weight: 380.65 g/mol
• Exact Mass: 380.27
• IUPAC Name: (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: C[C@H]([C@@H]1CC[C@@H](C(C)(C)O[Si](C)(C)C)O1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C22H40O3Si/c1-15(16-10-11-17-18(23)9-8-14-22(16,17)4)19-12-13-20(24-19)21(2,3)25-26(5,6)7/h15-17,19-20H,8-14H2,1-7H3/t15-,16+,17-,19-,20-,22+/m0/s1
• InChIKey: OSLQWVUIILREGR-OJFSWGMXSA-N
• XLogP: 5.59
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 102429028) is (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

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

The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H]([C@@H]1CC[C@@H](C(C)(C)O[Si](C)(C)C)O1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.

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

The InChIKey is OSLQWVUIILREGR-OJFSWGMXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-15(16-10-11-17-18(23)9-8-14-22(16,17)4)19-12-13-20(24-19)21(2,3)25-26(5,6)7/h15-17,19-20H,8-14H2,1-7H3/t15-,16+,17-,19-,20-,22+/m0/s1.

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

(1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 380.65 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 102429028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).