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

C44H76O4Si2 — CID 87934168

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

[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 87934168) has the molecular formula C44H76O4Si2 and a molecular weight of 725.26 g/mol. Its IUPAC name is [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 87934168
• Molecular Formula: C44H76O4Si2
• Molecular Weight: 725.26 g/mol
• Exact Mass: 724.53
• IUPAC Name: [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C5(C)OCCO5)CC4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H76O4Si2/c1-32(18-15-16-25-44(26-27-44)43(10)45-28-29-46-43)37-22-23-38-34(19-17-24-42(37,38)9)20-21-35-30-36(47-49(11,12)40(3,4)5)31-39(33(35)2)48-50(13,14)41(6,7)8/h15,18,20-21,32,36-39H,2,16-17,19,22-31H2,1,3-14H3/b18-15+,34-20+,35-21-/t32-,36-,37-,38+,39+,42-/m1/s1
• InChIKey: WLBCNBMRUVULSL-DTCVQGKQSA-N
• XLogP: 12.70
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.26
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 87934168) is [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C5(C)OCCO5)CC4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is WLBCNBMRUVULSL-DTCVQGKQSA-N. The full InChI is InChI=1S/C44H76O4Si2/c1-32(18-15-16-25-44(26-27-44)43(10)45-28-29-46-43)37-22-23-38-34(19-17-24-42(37,38)9)20-21-35-30-36(47-49(11,12)40(3,4)5)31-39(33(35)2)48-50(13,14)41(6,7)8/h15,18,20-21,32,36-39H,2,16-17,19,22-31H2,1,3-14H3/b18-15+,34-20+,35-21-/t32-,36-,37-,38+,39+,42-/m1/s1.

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

[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 725.26 g/mol, XLogP of 12.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]hex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 87934168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).