(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid

C34H55O11PSi2 — CID 90955590

About (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid

(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid (PubChem CID 90955590) has the molecular formula C34H55O11PSi2 and a molecular weight of 726.95 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid
• PubChem CID: 90955590
• Molecular Formula: C34H55O11PSi2
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.30
• IUPAC Name: (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid
• SMILES: COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CC=CCP(=O)(O)O[C@@H](C)C(=O)O)C(=O)OCC[Si](C)(C)C)C(=O)OC2
• InChI: InChI=1S/C34H55O11PSi2/c1-23(14-15-27-30(41-4)24(2)28-22-44-34(38)29(28)31(27)42-16-19-47(5,6)7)21-26(33(37)43-17-20-48(8,9)10)13-11-12-18-46(39,40)45-25(3)32(35)36/h11-12,14,25-26H,13,15-22H2,1-10H3,(H,35,36)(H,39,40)/t25-,26?/m0/s1
• InChIKey: ZFFQBBICKXFCGD-PMCHYTPCSA-N
• XLogP: 7.39
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid (CID 90955590) is (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CC=CCP(=O)(O)O[C@@H](C)C(=O)O)C(=O)OCC[Si](C)(C)C)C(=O)OC2.

What is the InChIKey of (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid?

The InChIKey is ZFFQBBICKXFCGD-PMCHYTPCSA-N. The full InChI is InChI=1S/C34H55O11PSi2/c1-23(14-15-27-30(41-4)24(2)28-22-44-34(38)29(28)31(27)42-16-19-47(5,6)7)21-26(33(37)43-17-20-48(8,9)10)13-11-12-18-46(39,40)45-25(3)32(35)36/h11-12,14,25-26H,13,15-22H2,1-10H3,(H,35,36)(H,39,40)/t25-,26?/m0/s1.

What are the key properties of (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid?

(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid has a molecular weight of 726.95 g/mol, XLogP of 7.39, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 90955590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).