[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C26H45IO2Si — CID 70187588

About [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 70187588) has the molecular formula C26H45IO2Si and a molecular weight of 544.63 g/mol. Its IUPAC name is [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 70187588
• Molecular Formula: C26H45IO2Si
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.22
• IUPAC Name: [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@@H](CO[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=CI)CCC[C@]21C
• InChI: InChI=1S/C26H45IO2Si/c1-19(22-11-12-23-20(17-27)10-9-14-26(22,23)6)18-28-21-13-15-25(5,16-21)29-30(7,8)24(2,3)4/h13,15,17,19,21-23H,9-12,14,16,18H2,1-8H3/t19-,21+,22+,23?,25+,26-/m0/s1
• InChIKey: RTUDBTLFSRPLOX-YDQJNTAKSA-N
• XLogP: 8.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 70187588) is [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@@H](CO[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=CI)CCC[C@]21C.

What is the InChIKey of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is RTUDBTLFSRPLOX-YDQJNTAKSA-N. The full InChI is InChI=1S/C26H45IO2Si/c1-19(22-11-12-23-20(17-27)10-9-14-26(22,23)6)18-28-21-13-15-25(5,16-21)29-30(7,8)24(2,3)4/h13,15,17,19,21-23H,9-12,14,16,18H2,1-8H3/t19-,21+,22+,23?,25+,26-/m0/s1.

What are the key properties of [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 544.63 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 70187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).