[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C45H84O3Si3 — CID 140546100

About [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 140546100) has the molecular formula C45H84O3Si3 and a molecular weight of 757.42 g/mol. Its IUPAC name is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 140546100
• Molecular Formula: C45H84O3Si3
• Molecular Weight: 757.42 g/mol
• Exact Mass: 756.57
• IUPAC Name: [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C(CCCC(C)(C)O[Si](CC)(CC)CC)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C
• InChI: InChI=1S/C45H84O3Si3/c1-19-51(20-2,21-3)48-44(12,13)30-22-24-34(4)38-28-29-39-37(25-23-31-45(38,39)14)27-26-36-32-40(46-49(15,16)42(6,7)8)35(5)41(33-36)47-50(17,18)43(9,10)11/h26-27,38-41H,4-5,19-25,28-33H2,1-3,6-18H3/b37-27+/t38-,39+,40-,41-,45-/m1/s1
• InChIKey: VKCDRKFUJNSNMW-RBJITYOQSA-N
• XLogP: 14.71
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.42
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 140546100) is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C(CCCC(C)(C)O[Si](CC)(CC)CC)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C.

What is the InChIKey of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VKCDRKFUJNSNMW-RBJITYOQSA-N. The full InChI is InChI=1S/C45H84O3Si3/c1-19-51(20-2,21-3)48-44(12,13)30-22-24-34(4)38-28-29-39-37(25-23-31-45(38,39)14)27-26-36-32-40(46-49(15,16)42(6,7)8)35(5)41(33-36)47-50(17,18)43(9,10)11/h26-27,38-41H,4-5,19-25,28-33H2,1-3,6-18H3/b37-27+/t38-,39+,40-,41-,45-/m1/s1.

What are the key properties of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?

[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 757.42 g/mol, XLogP of 14.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyhept-1-en-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140546100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).