(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one

C34H42O4Si — CID 24905946

About (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one

(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one (PubChem CID 24905946) has the molecular formula C34H42O4Si and a molecular weight of 542.79 g/mol. Its IUPAC name is (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one.

Molecular Properties

• Compound Name: (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one
• PubChem CID: 24905946
• Molecular Formula: C34H42O4Si
• Molecular Weight: 542.79 g/mol
• Exact Mass: 542.29
• IUPAC Name: (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one
• SMILES: C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1/C=C\[C@H](C)[C@H](OCc2ccccc2)CC(=O)O1
• InChI: InChI=1S/C34H42O4Si/c1-26-21-22-31(38-33(35)23-32(26)36-25-28-15-9-6-10-16-28)27(2)24-37-39(34(3,4)5,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-22,26-27,31-32H,23-25H2,1-5H3/b22-21-/t26-,27+,31-,32+/m0/s1
• InChIKey: NTGWJDJZUIBXGI-JFERZWLWSA-N
• XLogP: 6.29
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one?

The IUPAC name of (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one (CID 24905946) is (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one.

What is the SMILES notation for (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one?

The canonical SMILES for (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one is C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1/C=C\[C@H](C)[C@H](OCc2ccccc2)CC(=O)O1.

What is the InChIKey of (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one?

The InChIKey is NTGWJDJZUIBXGI-JFERZWLWSA-N. The full InChI is InChI=1S/C34H42O4Si/c1-26-21-22-31(38-33(35)23-32(26)36-25-28-15-9-6-10-16-28)27(2)24-37-39(34(3,4)5,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-22,26-27,31-32H,23-25H2,1-5H3/b22-21-/t26-,27+,31-,32+/m0/s1.

What are the key properties of (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one?

(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one has a molecular weight of 542.79 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 24905946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).