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

C35H61FO5SSi — CID 10722799

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

[(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10722799) has the molecular formula C35H61FO5SSi and a molecular weight of 641.02 g/mol. Its IUPAC name is [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10722799
• Molecular Formula: C35H61FO5SSi
• Molecular Weight: 641.02 g/mol
• Exact Mass: 640.40
• IUPAC Name: [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane
• SMILES: COCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC2=C1[C@@H](F)S(=O)(=O)[C@H]2/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
• InChI: InChI=1S/C35H61FO5SSi/c1-23(2)13-11-14-24(3)28-16-17-29-25(15-12-18-35(28,29)7)19-31-27-20-26(41-43(9,10)34(4,5)6)21-30(40-22-39-8)32(27)33(36)42(31,37)38/h19,23-24,26,28-31,33H,11-18,20-22H2,1-10H3/b25-19+/t24-,26-,28-,29+,30+,31+,33+,35-/m1/s1
• InChIKey: QRSXGLYNGWLQOB-RIPVGVMZSA-N
• XLogP: 9.15
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.02
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane (CID 10722799) is [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane is COCO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC2=C1[C@@H](F)S(=O)(=O)[C@H]2/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.

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

The InChIKey is QRSXGLYNGWLQOB-RIPVGVMZSA-N. The full InChI is InChI=1S/C35H61FO5SSi/c1-23(2)13-11-14-24(3)28-16-17-29-25(15-12-18-35(28,29)7)19-31-27-20-26(41-43(9,10)34(4,5)6)21-30(40-22-39-8)32(27)33(36)42(31,37)38/h19,23-24,26,28-31,33H,11-18,20-22H2,1-10H3/b25-19+/t24-,26-,28-,29+,30+,31+,33+,35-/m1/s1.

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

[(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 641.02 g/mol, XLogP of 9.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1-fluoro-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10722799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).