(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one

C22H36O4Si — CID 57037777

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

(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one (PubChem CID 57037777) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one
• PubChem CID: 57037777
• Molecular Formula: C22H36O4Si
• Molecular Weight: 392.61 g/mol
• Exact Mass: 392.24
• IUPAC Name: (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one
• SMILES: C[C@H](CCC1=C[C@](C)(O[Si](C)(C)C)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C22H36O4Si/c1-15(17-11-12-18-19(23)8-7-13-21(17,18)2)9-10-16-14-22(3,20(24)25-16)26-27(4,5)6/h14-15,17-18H,7-13H2,1-6H3/t15-,17-,18?,21-,22+/m1/s1
• InChIKey: UEFFQGIDBCXDBO-NHTYNSIYSA-N
• XLogP: 5.24
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one?

The IUPAC name of (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one (CID 57037777) is (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one.

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

The canonical SMILES for (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one is C[C@H](CCC1=C[C@](C)(O[Si](C)(C)C)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C.

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

The InChIKey is UEFFQGIDBCXDBO-NHTYNSIYSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-15(17-11-12-18-19(23)8-7-13-21(17,18)2)9-10-16-14-22(3,20(24)25-16)26-27(4,5)6/h14-15,17-18H,7-13H2,1-6H3/t15-,17-,18?,21-,22+/m1/s1.

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

(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one has a molecular weight of 392.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one is sourced from PubChem (CID 57037777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).