[(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate

C28H52O5Si — CID 163319755

About [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate

[(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate (PubChem CID 163319755) has the molecular formula C28H52O5Si and a molecular weight of 496.81 g/mol. Its IUPAC name is [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate
• PubChem CID: 163319755
• Molecular Formula: C28H52O5Si
• Molecular Weight: 496.81 g/mol
• Exact Mass: 496.36
• IUPAC Name: [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate
• SMILES: C/C=C\CCC[C@@H](O)CC(=O)[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H52O5Si/c1-11-13-14-15-17-24(30)20-26(31)22(4)27(33-34(9,10)28(6,7)8)19-21(3)18-25(16-12-2)32-23(5)29/h11,13,19,22,24-25,27,30H,12,14-18,20H2,1-10H3/b13-11-,21-19+/t22-,24+,25+,27+/m0/s1
• InChIKey: GAYLNMROFYMEEL-FAADPPAISA-N
• XLogP: 7.15
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.81
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate?

The IUPAC name of [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate (CID 163319755) is [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate.

What is the SMILES notation for [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate?

The canonical SMILES for [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate is C/C=C\CCC[C@@H](O)CC(=O)[C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate?

The InChIKey is GAYLNMROFYMEEL-FAADPPAISA-N. The full InChI is InChI=1S/C28H52O5Si/c1-11-13-14-15-17-24(30)20-26(31)22(4)27(33-34(9,10)28(6,7)8)19-21(3)18-25(16-12-2)32-23(5)29/h11,13,19,22,24-25,27,30H,12,14-18,20H2,1-10H3/b13-11-,21-19+/t22-,24+,25+,27+/m0/s1.

What are the key properties of [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate?

[(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate has a molecular weight of 496.81 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6E,8R,9R,12R,16Z)-8-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl] acetate is sourced from PubChem (CID 163319755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).