[1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane

C33H61O3PSi2 — CID 89127066

About [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane

[1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane (PubChem CID 89127066) has the molecular formula C33H61O3PSi2 and a molecular weight of 592.99 g/mol. Its IUPAC name is [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane.

Molecular Properties

• Compound Name: [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane
• PubChem CID: 89127066
• Molecular Formula: C33H61O3PSi2
• Molecular Weight: 592.99 g/mol
• Exact Mass: 592.39
• IUPAC Name: [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane
• SMILES: C[C@H](CP=O)C1CCC2/C(=C/C=C3\C[C@@H](CC(C)(C)[Si](C)(C)O)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C
• InChI: InChI=1S/C33H61O3PSi2/c1-24(23-37-34)29-16-17-30-27(13-12-18-33(29,30)7)15-14-25-19-26(22-32(5,6)38(8,9)35)21-28(20-25)36-39(10,11)31(2,3)4/h14-15,24,26,28-30,35H,12-13,16-23H2,1-11H3/b25-14+,27-15+/t24-,26-,28-,29?,30?,33-/m1/s1
• InChIKey: OKFZQUKWWRRJPQ-LDBMSTKWSA-N
• XLogP: 10.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.99
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane?

The IUPAC name of [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane (CID 89127066) is [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane.

What is the SMILES notation for [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane?

The canonical SMILES for [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane is C[C@H](CP=O)C1CCC2/C(=C/C=C3\C[C@@H](CC(C)(C)[Si](C)(C)O)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C.

What is the InChIKey of [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane?

The InChIKey is OKFZQUKWWRRJPQ-LDBMSTKWSA-N. The full InChI is InChI=1S/C33H61O3PSi2/c1-24(23-37-34)29-16-17-30-27(13-12-18-33(29,30)7)15-14-25-19-26(22-32(5,6)38(8,9)35)21-28(20-25)36-39(10,11)31(2,3)4/h14-15,24,26,28-30,35H,12-13,16-23H2,1-11H3/b25-14+,27-15+/t24-,26-,28-,29?,30?,33-/m1/s1.

What are the key properties of [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane?

[1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane has a molecular weight of 592.99 g/mol, XLogP of 10.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,3E,5S)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-phosphorosopropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropan-2-yl]-hydroxy-dimethylsilane is sourced from PubChem (CID 89127066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).