methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate

C27H47BrO7Si — CID 10930012

About methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate

methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate (PubChem CID 10930012) has the molecular formula C27H47BrO7Si and a molecular weight of 591.66 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate
• PubChem CID: 10930012
• Molecular Formula: C27H47BrO7Si
• Molecular Weight: 591.66 g/mol
• Exact Mass: 590.23
• IUPAC Name: methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate
• SMILES: COC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C27H47BrO7Si/c1-20(13-14-21(30-5)12-11-15-28)16-24(35-36(9,10)26(2,3)4)23-17-22(31-6)18-27(33-8,34-23)19-25(29)32-7/h11,13-16,21-24H,12,17-19H2,1-10H3/b14-13+,15-11+,20-16+/t21-,22-,23-,24-,27+/m1/s1
• InChIKey: HZULMFJXOLPAIX-ASVOIWFASA-N
• XLogP: 6.29
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate (CID 10930012) is methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate is COC(=O)C[C@]1(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?

The InChIKey is HZULMFJXOLPAIX-ASVOIWFASA-N. The full InChI is InChI=1S/C27H47BrO7Si/c1-20(13-14-21(30-5)12-11-15-28)16-24(35-36(9,10)26(2,3)4)23-17-22(31-6)18-27(33-8,34-23)19-25(29)32-7/h11,13-16,21-24H,12,17-19H2,1-10H3/b14-13+,15-11+,20-16+/t21-,22-,23-,24-,27+/m1/s1.

What are the key properties of methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate?

methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate has a molecular weight of 591.66 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]acetate is sourced from PubChem (CID 10930012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).