[(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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

C40H76O3Si3 — CID 89352053

About [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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

[(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 89352053) has the molecular formula C40H76O3Si3 and a molecular weight of 689.30 g/mol. Its IUPAC name is [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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: [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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: 89352053
• Molecular Formula: C40H76O3Si3
• Molecular Weight: 689.30 g/mol
• Exact Mass: 688.51
• IUPAC Name: [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CO[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H76O3Si3/c1-17-46(18-2,19-3)41-29-30(4)34-24-25-35-33(21-20-26-40(34,35)12)23-22-32-27-36(42-44(13,14)38(6,7)8)31(5)37(28-32)43-45(15,16)39(9,10)11/h22-23,30,34-37H,5,17-21,24-29H2,1-4,6-16H3/b32-22-,33-23+/t30-,34?,35?,36-,37+,40-/m1/s1
• InChIKey: MHPKKHAEJYCCQI-BQGPMLFESA-N
• XLogP: 12.84
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.30
LogP ≤ 5	12.84
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 [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 89352053) is [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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=C1[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CO[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 MHPKKHAEJYCCQI-BQGPMLFESA-N. The full InChI is InChI=1S/C40H76O3Si3/c1-17-46(18-2,19-3)41-29-30(4)34-24-25-35-33(21-20-26-40(34,35)12)23-22-32-27-36(42-44(13,14)38(6,7)8)31(5)37(28-32)43-45(15,16)39(9,10)11/h22-23,30,34-37H,5,17-21,24-29H2,1-4,6-16H3/b32-22-,33-23+/t30-,34?,35?,36-,37+,40-/m1/s1.

What are the key properties of [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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?

[(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 689.30 g/mol, XLogP of 12.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-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 89352053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).