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

C40H72O4SSi2 — CID 165365939

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

[(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 165365939) has the molecular formula C40H72O4SSi2 and a molecular weight of 705.25 g/mol. Its IUPAC name is [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 165365939
• Molecular Formula: C40H72O4SSi2
• Molecular Weight: 705.25 g/mol
• Exact Mass: 704.47
• IUPAC Name: [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C
• InChI: InChI=1S/C40H72O4SSi2/c1-27(2)28(3)18-19-29(4)34-20-21-35-30(17-16-22-40(34,35)11)23-37-32-24-31(43-46(12,13)38(5,6)7)25-36(33(32)26-45(37,41)42)44-47(14,15)39(8,9)10/h18-19,23,27-29,31,34-37H,16-17,20-22,24-26H2,1-15H3/b19-18+,30-23+/t28-,29+,31+,34+,35-,36-,37+,40+/m0/s1
• InChIKey: OFDIKJKJPJTORF-PQLGQDKQSA-N
• XLogP: 11.28
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.25
LogP ≤ 5	11.28
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 [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane (CID 165365939) is [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C.

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

The InChIKey is OFDIKJKJPJTORF-PQLGQDKQSA-N. The full InChI is InChI=1S/C40H72O4SSi2/c1-27(2)28(3)18-19-29(4)34-20-21-35-30(17-16-22-40(34,35)11)23-37-32-24-31(43-46(12,13)38(5,6)7)25-36(33(32)26-45(37,41)42)44-47(14,15)39(8,9)10/h18-19,23,27-29,31,34-37H,16-17,20-22,24-26H2,1-15H3/b19-18+,30-23+/t28-,29+,31+,34+,35-,36-,37+,40+/m0/s1.

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

[(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 705.25 g/mol, XLogP of 11.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 165365939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).