ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate

C26H50O7Si — CID 24813298

About ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate

ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate (PubChem CID 24813298) has the molecular formula C26H50O7Si and a molecular weight of 502.77 g/mol. Its IUPAC name is ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate
• PubChem CID: 24813298
• Molecular Formula: C26H50O7Si
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.33
• IUPAC Name: ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate
• SMILES: C=C[C@H](C)[C@H](O)C[C@H](C[C@H](C[C@H](C/C=C/C(=O)OCC)OCOC)O[Si](C)(C)C(C)(C)C)OC
• InChI: InChI=1S/C26H50O7Si/c1-11-20(3)24(27)18-22(30-8)17-23(33-34(9,10)26(4,5)6)16-21(32-19-29-7)14-13-15-25(28)31-12-2/h11,13,15,20-24,27H,1,12,14,16-19H2,2-10H3/b15-13+/t20-,21-,22-,23-,24+/m0/s1
• InChIKey: BPIOTOZSCRXVFN-JXTPMZENSA-N
• XLogP: 5.24
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate?

The IUPAC name of ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate (CID 24813298) is ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate.

What is the SMILES notation for ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate?

The canonical SMILES for ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate is C=C[C@H](C)[C@H](O)C[C@H](C[C@H](C[C@H](C/C=C/C(=O)OCC)OCOC)O[Si](C)(C)C(C)(C)C)OC.

What is the InChIKey of ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate?

The InChIKey is BPIOTOZSCRXVFN-JXTPMZENSA-N. The full InChI is InChI=1S/C26H50O7Si/c1-11-20(3)24(27)18-22(30-8)17-23(33-34(9,10)26(4,5)6)16-21(32-19-29-7)14-13-15-25(28)31-12-2/h11,13,15,20-24,27H,1,12,14,16-19H2,2-10H3/b15-13+/t20-,21-,22-,23-,24+/m0/s1.

What are the key properties of ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate?

ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate has a molecular weight of 502.77 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate is sourced from PubChem (CID 24813298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).