(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one

C22H42O4Si — CID 46919830

About (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one

(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one (PubChem CID 46919830) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one.

Molecular Properties

• Compound Name: (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one
• PubChem CID: 46919830
• Molecular Formula: C22H42O4Si
• Molecular Weight: 398.66 g/mol
• Exact Mass: 398.29
• IUPAC Name: (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one
• SMILES: C[C@H]1C(=O)OCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C/C=C/[C@H]1O
• InChI: InChI=1S/C22H42O4Si/c1-18-20(23)16-13-15-19(26-27(5,6)22(2,3)4)14-11-9-7-8-10-12-17-25-21(18)24/h13,16,18-20,23H,7-12,14-15,17H2,1-6H3/b16-13+/t18-,19?,20-/m1/s1
• InChIKey: SOHXHYGUJWMUSO-CSWIZMOXSA-N
• XLogP: 5.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one?

The IUPAC name of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one (CID 46919830) is (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one.

What is the SMILES notation for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one?

The canonical SMILES for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one is C[C@H]1C(=O)OCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C/C=C/[C@H]1O.

What is the InChIKey of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one?

The InChIKey is SOHXHYGUJWMUSO-CSWIZMOXSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-18-20(23)16-13-15-19(26-27(5,6)22(2,3)4)14-11-9-7-8-10-12-17-25-21(18)24/h13,16,18-20,23H,7-12,14-15,17H2,1-6H3/b16-13+/t18-,19?,20-/m1/s1.

What are the key properties of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one?

(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one has a molecular weight of 398.66 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one is sourced from PubChem (CID 46919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).