benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate

C32H36O6Si — CID 11656802

About benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate

benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate (PubChem CID 11656802) has the molecular formula C32H36O6Si and a molecular weight of 544.72 g/mol. Its IUPAC name is benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate
• PubChem CID: 11656802
• Molecular Formula: C32H36O6Si
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.23
• IUPAC Name: benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate
• SMILES: Cc1oc([C@@H](O)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H36O6Si/c1-23-27(31(35)36-21-24-14-8-5-9-15-24)20-29(38-23)30(34)28(33)22-37-39(32(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,28,30,33-34H,21-22H2,1-4H3/t28-,30+/m1/s1
• InChIKey: BQNLBGAPPIEWOF-DGPALRBDSA-N
• XLogP: 4.92
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate?

The IUPAC name of benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate (CID 11656802) is benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate.

What is the SMILES notation for benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate?

The canonical SMILES for benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate is Cc1oc([C@@H](O)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate?

The InChIKey is BQNLBGAPPIEWOF-DGPALRBDSA-N. The full InChI is InChI=1S/C32H36O6Si/c1-23-27(31(35)36-21-24-14-8-5-9-15-24)20-29(38-23)30(34)28(33)22-37-39(32(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,28,30,33-34H,21-22H2,1-4H3/t28-,30+/m1/s1.

What are the key properties of benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate?

benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate has a molecular weight of 544.72 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[(1S,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 11656802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).