(4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one

C36H70O5Si — CID 89367112

About (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one

(4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one (PubChem CID 89367112) has the molecular formula C36H70O5Si and a molecular weight of 611.04 g/mol. Its IUPAC name is (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one.

Molecular Properties

• Compound Name: (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one
• PubChem CID: 89367112
• Molecular Formula: C36H70O5Si
• Molecular Weight: 611.04 g/mol
• Exact Mass: 610.50
• IUPAC Name: (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one
• SMILES: CCCCOC[C@@H](C)CC[C@H](C/C=C/C(=O)/C=C/[C@H](C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCCCC)OCCCC
• InChI: InChI=1S/C36H70O5Si/c1-11-14-26-38-30-31(4)22-25-34(39-27-15-12-2)20-17-19-33(37)24-23-32(5)35(40-28-16-13-3)21-18-29-41-42(9,10)36(6,7)8/h17,19,23-24,31-32,34-35H,11-16,18,20-22,25-30H2,1-10H3/b19-17+,24-23+/t31-,32-,34-,35+/m0/s1
• InChIKey: MENTTZPTZVAZCC-ILXYHXKASA-N
• XLogP: 10.10
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.04
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one?

The IUPAC name of (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one (CID 89367112) is (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one.

What is the SMILES notation for (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one?

The canonical SMILES for (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one is CCCCOC[C@@H](C)CC[C@H](C/C=C/C(=O)/C=C/[C@H](C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCCCC)OCCCC.

What is the InChIKey of (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one?

The InChIKey is MENTTZPTZVAZCC-ILXYHXKASA-N. The full InChI is InChI=1S/C36H70O5Si/c1-11-14-26-38-30-31(4)22-25-34(39-27-15-12-2)20-17-19-33(37)24-23-32(5)35(40-28-16-13-3)21-18-29-41-42(9,10)36(6,7)8/h17,19,23-24,31-32,34-35H,11-16,18,20-22,25-30H2,1-10H3/b19-17+,24-23+/t31-,32-,34-,35+/m0/s1.

What are the key properties of (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one?

(4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one has a molecular weight of 611.04 g/mol, XLogP of 10.10, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6E,9E,12R,15S)-4,12,16-tributoxy-1-[tert-butyl(dimethyl)silyl]oxy-5,15-dimethylhexadeca-6,9-dien-8-one is sourced from PubChem (CID 89367112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).