methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate

C27H42O7Si — CID 46702465

About methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate

methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate (PubChem CID 46702465) has the molecular formula C27H42O7Si and a molecular weight of 506.71 g/mol. Its IUPAC name is methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate
• PubChem CID: 46702465
• Molecular Formula: C27H42O7Si
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.27
• IUPAC Name: methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate
• SMILES: CC[C@@H](OCc1ccc(OC)cc1)[C@H]1C/C(C=O)=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)O1
• InChI: InChI=1S/C27H42O7Si/c1-9-22(32-18-19-10-13-21(30-5)14-11-19)24-16-20(17-28)12-15-23(25(33-24)26(29)31-6)34-35(7,8)27(2,3)4/h10-14,17,22-25H,9,15-16,18H2,1-8H3/b20-12+/t22-,23+,24-,25-/m1/s1
• InChIKey: DZHDIAWVUSGNCE-TWUYYZIBSA-N
• XLogP: 5.23
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate?

The IUPAC name of methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate (CID 46702465) is methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate?

The canonical SMILES for methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate is CC[C@@H](OCc1ccc(OC)cc1)[C@H]1C/C(C=O)=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)O1.

What is the InChIKey of methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate?

The InChIKey is DZHDIAWVUSGNCE-TWUYYZIBSA-N. The full InChI is InChI=1S/C27H42O7Si/c1-9-22(32-18-19-10-13-21(30-5)14-11-19)24-16-20(17-28)12-15-23(25(33-24)26(29)31-6)34-35(7,8)27(2,3)4/h10-14,17,22-25H,9,15-16,18H2,1-8H3/b20-12+/t22-,23+,24-,25-/m1/s1.

What are the key properties of methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate?

methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate has a molecular weight of 506.71 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5E,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-8-[(1R)-1-[(4-methoxyphenyl)methoxy]propyl]-3,4,7,8-tetrahydro-2H-oxocine-2-carboxylate is sourced from PubChem (CID 46702465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).