[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C39H70O4Si2 — CID 11763738

About [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11763738) has the molecular formula C39H70O4Si2 and a molecular weight of 659.16 g/mol. Its IUPAC name is [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11763738
• Molecular Formula: C39H70O4Si2
• Molecular Weight: 659.16 g/mol
• Exact Mass: 658.48
• IUPAC Name: [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C39H70O4Si2/c1-27(18-16-24-37(6,7)43-44(11,12)13)31-22-23-32-29(19-17-25-39(31,32)10)20-21-30-26-33(42-45(14,15)36(3,4)5)35-34(28(30)2)40-38(8,9)41-35/h20-21,27,31-35H,2,16-19,22-26H2,1,3-15H3/b29-20+,30-21-/t27-,31-,32+,33-,34-,35-,39-/m1/s1
• InChIKey: SGQHKEZALCQWGU-UUEPUERKSA-N
• XLogP: 11.36
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.16
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 11763738) is [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]12.

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

The InChIKey is SGQHKEZALCQWGU-UUEPUERKSA-N. The full InChI is InChI=1S/C39H70O4Si2/c1-27(18-16-24-37(6,7)43-44(11,12)13)31-22-23-32-29(19-17-25-39(31,32)10)20-21-30-26-33(42-45(14,15)36(3,4)5)35-34(28(30)2)40-38(8,9)41-35/h20-21,27,31-35H,2,16-19,22-26H2,1,3-15H3/b29-20+,30-21-/t27-,31-,32+,33-,34-,35-,39-/m1/s1.

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

[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 659.16 g/mol, XLogP of 11.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).