(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one

C25H38O5Si — CID 102233428

About (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one

(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one (PubChem CID 102233428) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one.

Molecular Properties

• Compound Name: (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one
• PubChem CID: 102233428
• Molecular Formula: C25H38O5Si
• Molecular Weight: 446.66 g/mol
• Exact Mass: 446.25
• IUPAC Name: (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one
• SMILES: CCC(C)/C=C(C)/C=C/C(=O)c1occ2c1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)C2=O
• InChI: InChI=1S/C25H38O5Si/c1-10-16(2)13-17(3)11-12-20(26)22-18-14-21(30-31(8,9)24(4,5)6)25(7,28)23(27)19(18)15-29-22/h11-13,15-16,21,28H,10,14H2,1-9H3/b12-11+,17-13+/t16?,21-,25+/m1/s1
• InChIKey: RAHCCDQDHSIYFM-RITDQAGYSA-N
• XLogP: 5.89
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one?

The IUPAC name of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one (CID 102233428) is (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one.

What is the SMILES notation for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one?

The canonical SMILES for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one is CCC(C)/C=C(C)/C=C/C(=O)c1occ2c1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)C2=O.

What is the InChIKey of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one?

The InChIKey is RAHCCDQDHSIYFM-RITDQAGYSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-10-16(2)13-17(3)11-12-20(26)22-18-14-21(30-31(8,9)24(4,5)6)25(7,28)23(27)19(18)15-29-22/h11-13,15-16,21,28H,10,14H2,1-9H3/b12-11+,17-13+/t16?,21-,25+/m1/s1.

What are the key properties of (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one?

(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one has a molecular weight of 446.66 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]-5-hydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one is sourced from PubChem (CID 102233428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).