(Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol

C32H52O4Si2 — CID 11398826

About (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol

(Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol (PubChem CID 11398826) has the molecular formula C32H52O4Si2 and a molecular weight of 556.94 g/mol. Its IUPAC name is (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol.

Molecular Properties

• Compound Name: (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol
• PubChem CID: 11398826
• Molecular Formula: C32H52O4Si2
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.34
• IUPAC Name: (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol
• SMILES: C/C(=C/C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C)CO
• InChI: InChI=1S/C32H52O4Si2/c1-25(23-33)21-22-29(26(2)30(24-34)35-37(9,10)31(3,4)5)36-38(32(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-21,26,29-30,33-34H,22-24H2,1-10H3/b25-21-/t26-,29+,30-/m0/s1
• InChIKey: HYWMMYBGYYRXKG-WHOTYHBXSA-N
• XLogP: 6.28
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol?

The IUPAC name of (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol (CID 11398826) is (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol.

What is the SMILES notation for (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol?

The canonical SMILES for (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol is C/C(=C/C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](CO)O[Si](C)(C)C(C)(C)C)CO.

What is the InChIKey of (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol?

The InChIKey is HYWMMYBGYYRXKG-WHOTYHBXSA-N. The full InChI is InChI=1S/C32H52O4Si2/c1-25(23-33)21-22-29(26(2)30(24-34)35-37(9,10)31(3,4)5)36-38(32(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-21,26,29-30,33-34H,22-24H2,1-10H3/b25-21-/t26-,29+,30-/m0/s1.

What are the key properties of (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol?

(Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol has a molecular weight of 556.94 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol is sourced from PubChem (CID 11398826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).