[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane

C54H96O8S2Si4 — CID 139115544

About [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 139115544) has the molecular formula C54H96O8S2Si4 and a molecular weight of 1049.83 g/mol. Its IUPAC name is [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 139115544
• Molecular Formula: C54H96O8S2Si4
• Molecular Weight: 1049.83 g/mol
• Exact Mass: 1048.56
• IUPAC Name: [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/2C27H48O4SSi2/c2*1-20-18-23(30-33(9,10)26(3,4)5)21(2)24(31-34(11,12)27(6,7)8)19-25(20)32(28,29)22-16-14-13-15-17-22/h2*13-17,19-21,23-24H,18H2,1-12H3/t2*20-,21+,23+,24+/m11/s1
• InChIKey: YGSUEYNTYJXSSA-ZYMAKHSJSA-N
• XLogP: 15.60
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.83
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 139115544) is [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is YGSUEYNTYJXSSA-ZYMAKHSJSA-N. The full InChI is InChI=1S/2C27H48O4SSi2/c2*1-20-18-23(30-33(9,10)26(3,4)5)21(2)24(31-34(11,12)27(6,7)8)19-25(20)32(28,29)22-16-14-13-15-17-22/h2*13-17,19-21,23-24H,18H2,1-12H3/t2*20-,21+,23+,24+/m11/s1.

What are the key properties of [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1049.83 g/mol, XLogP of 15.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,6R)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohept-4-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139115544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).