methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate

C29H56O7Si2 — CID 102387948

About methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate

methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate (PubChem CID 102387948) has the molecular formula C29H56O7Si2 and a molecular weight of 572.93 g/mol. Its IUPAC name is methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
• PubChem CID: 102387948
• Molecular Formula: C29H56O7Si2
• Molecular Weight: 572.93 g/mol
• Exact Mass: 572.36
• IUPAC Name: methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
• SMILES: CCCCCCC[C@H]1OC2(C(=O)OC)OCC(=O)C2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C29H56O7Si2/c1-12-16-17-18-19-20-23-28(8,36-38(13-2,14-3)15-4)25(35-37(10,11)27(5,6)7)24-22(30)21-33-29(24,34-23)26(31)32-9/h23-25H,12-21H2,1-11H3/t23-,24?,25-,28+,29?/m1/s1
• InChIKey: ARKPUFGKCPBWRM-ZQPWUUCBSA-N
• XLogP: 7.00
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.93
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?

The IUPAC name of methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate (CID 102387948) is methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate.

What is the SMILES notation for methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?

The canonical SMILES for methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate is CCCCCCC[C@H]1OC2(C(=O)OC)OCC(=O)C2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)O[Si](CC)(CC)CC.

What is the InChIKey of methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?

The InChIKey is ARKPUFGKCPBWRM-ZQPWUUCBSA-N. The full InChI is InChI=1S/C29H56O7Si2/c1-12-16-17-18-19-20-23-28(8,36-38(13-2,14-3)15-4)25(35-37(10,11)27(5,6)7)24-22(30)21-33-29(24,34-23)26(31)32-9/h23-25H,12-21H2,1-11H3/t23-,24?,25-,28+,29?/m1/s1.

What are the key properties of methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?

methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate has a molecular weight of 572.93 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate is sourced from PubChem (CID 102387948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).