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

C37H66O7SSi — CID 10794682

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

[(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10794682) has the molecular formula C37H66O7SSi and a molecular weight of 683.08 g/mol. Its IUPAC name is [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10794682
• Molecular Formula: C37H66O7SSi
• Molecular Weight: 683.08 g/mol
• Exact Mass: 682.43
• IUPAC Name: [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-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=C1CS(=O)(=O)[C@H]2/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)OCOC)CC[C@@H]12
• InChI: InChI=1S/C37H66O7SSi/c1-26(14-12-18-36(5,6)43-25-41-9)31-16-17-32-27(15-13-19-37(31,32)7)20-34-29-21-28(44-46(10,11)35(2,3)4)22-33(42-24-40-8)30(29)23-45(34,38)39/h20,26,28,31-34H,12-19,21-25H2,1-11H3/b27-20+/t26-,28-,31-,32+,33+,34+,37-/m1/s1
• InChIKey: BBTHTKNRRMOQFO-CBDGVECTSA-N
• XLogP: 8.60
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.08
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane (CID 10794682) is [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-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 [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-(methoxymethoxy)-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-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=C1CS(=O)(=O)[C@H]2/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)OCOC)CC[C@@H]12.

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

The InChIKey is BBTHTKNRRMOQFO-CBDGVECTSA-N. The full InChI is InChI=1S/C37H66O7SSi/c1-26(14-12-18-36(5,6)43-25-41-9)31-16-17-32-27(15-13-19-37(31,32)7)20-34-29-21-28(44-46(10,11)35(2,3)4)22-33(42-24-40-8)30(29)23-45(34,38)39/h20,26,28,31-34H,12-19,21-25H2,1-11H3/b27-20+/t26-,28-,31-,32+,33+,34+,37-/m1/s1.

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

[(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-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 683.08 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,7S)-3-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-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 10794682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).