[(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane

C30H58O4SSi3 — CID 164668714

About [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane

[(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 164668714) has the molecular formula C30H58O4SSi3 and a molecular weight of 599.12 g/mol. Its IUPAC name is [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 164668714
• Molecular Formula: C30H58O4SSi3
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.34
• IUPAC Name: [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC1O[C@@H](Sc2ccccc2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H58O4SSi3/c1-22-24(32-36(11,12)28(2,3)4)25(33-37(13,14)29(5,6)7)26(34-38(15,16)30(8,9)10)27(31-22)35-23-20-18-17-19-21-23/h17-22,24-27H,1-16H3/t22?,24-,25?,26?,27-/m0/s1
• InChIKey: LRXSSXGIKHZCEO-GRLYVIMCSA-N
• XLogP: 9.69
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane (CID 164668714) is [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane is CC1O[C@@H](Sc2ccccc2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is LRXSSXGIKHZCEO-GRLYVIMCSA-N. The full InChI is InChI=1S/C30H58O4SSi3/c1-22-24(32-36(11,12)28(2,3)4)25(33-37(13,14)29(5,6)7)26(34-38(15,16)30(8,9)10)27(31-22)35-23-20-18-17-19-21-23/h17-22,24-27H,1-16H3/t22?,24-,25?,26?,27-/m0/s1.

What are the key properties of [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane?

[(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 599.12 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 164668714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).