(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol

C39H61ClO6Si4 — CID 58242645

About (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol

(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol (PubChem CID 58242645) has the molecular formula C39H61ClO6Si4 and a molecular weight of 773.71 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol.

Molecular Properties

• Compound Name: (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol
• PubChem CID: 58242645
• Molecular Formula: C39H61ClO6Si4
• Molecular Weight: 773.71 g/mol
• Exact Mass: 772.32
• IUPAC Name: (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol
• SMILES: CC[C@H]1OC(O)(c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
• InChI: InChI=1S/C39H61ClO6Si4/c1-14-34-35(44-47(5,6)7)36(45-48(8,9)10)37(46-49(11,12)13)39(41,43-34)30-25-26-33(40)29(27-30)28-42-50(38(2,3)4,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-27,34-37,41H,14,28H2,1-13H3/t34-,35-,36+,37-,39?/m1/s1
• InChIKey: XICXJAGYWMGQDB-CXLNXTHGSA-N
• XLogP: 9.03
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.71
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol?

The IUPAC name of (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol (CID 58242645) is (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol.

What is the SMILES notation for (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol?

The canonical SMILES for (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol is CC[C@H]1OC(O)(c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.

What is the InChIKey of (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol?

The InChIKey is XICXJAGYWMGQDB-CXLNXTHGSA-N. The full InChI is InChI=1S/C39H61ClO6Si4/c1-14-34-35(44-47(5,6)7)36(45-48(8,9)10)37(46-49(11,12)13)39(41,43-34)30-25-26-33(40)29(27-30)28-42-50(38(2,3)4,31-21-17-15-18-22-31)32-23-19-16-20-24-32/h15-27,34-37,41H,14,28H2,1-13H3/t34-,35-,36+,37-,39?/m1/s1.

What are the key properties of (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol?

(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol has a molecular weight of 773.71 g/mol, XLogP of 9.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol is sourced from PubChem (CID 58242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).