1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one

C38H54O6Si — CID 102331939

About 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one

1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one (PubChem CID 102331939) has the molecular formula C38H54O6Si and a molecular weight of 634.93 g/mol. Its IUPAC name is 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
• PubChem CID: 102331939
• Molecular Formula: C38H54O6Si
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.37
• IUPAC Name: 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
• SMILES: C=C(C(=O)[C@]1(OC/C=C/C(C)=C/CCO[Si](C)(C)C(C)(C)C)CCCO1)C(COCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C38H54O6Si/c1-31(18-15-26-44-45(6,7)37(3,4)5)17-14-24-42-38(23-16-25-43-38)36(39)32(2)35(29-40-27-33-19-10-8-11-20-33)30-41-28-34-21-12-9-13-22-34/h8-14,17-22,35H,2,15-16,23-30H2,1,3-7H3/b17-14+,31-18+/t38-/m0/s1
• InChIKey: LDOUIIFLXLQQTG-LUKCKVIZSA-N
• XLogP: 8.60
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?

The IUPAC name of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one (CID 102331939) is 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one.

What is the SMILES notation for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?

The canonical SMILES for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one is C=C(C(=O)[C@]1(OC/C=C/C(C)=C/CCO[Si](C)(C)C(C)(C)C)CCCO1)C(COCc1ccccc1)COCc1ccccc1.

What is the InChIKey of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?

The InChIKey is LDOUIIFLXLQQTG-LUKCKVIZSA-N. The full InChI is InChI=1S/C38H54O6Si/c1-31(18-15-26-44-45(6,7)37(3,4)5)17-14-24-42-38(23-16-25-43-38)36(39)32(2)35(29-40-27-33-19-10-8-11-20-33)30-41-28-34-21-12-9-13-22-34/h8-14,17-22,35H,2,15-16,23-30H2,1,3-7H3/b17-14+,31-18+/t38-/m0/s1.

What are the key properties of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?

1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one has a molecular weight of 634.93 g/mol, XLogP of 8.60, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one is sourced from PubChem (CID 102331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).