(3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one

C26H44O4Si — CID 10003826

About (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one

(3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one (PubChem CID 10003826) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one.

Molecular Properties

• Compound Name: (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one
• PubChem CID: 10003826
• Molecular Formula: C26H44O4Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.30
• IUPAC Name: (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one
• SMILES: C=C[C@@H]1C[C@@H](O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C26H44O4Si/c1-10-22-18-23(27)26(7,24(28)30-22)17-16-20(2)14-12-11-13-15-21(3)19-29-31(8,9)25(4,5)6/h10,12,14-16,22-23,27H,1,11,13,17-19H2,2-9H3/b14-12+,20-16+,21-15+/t22-,23-,26-/m1/s1
• InChIKey: FXFLFWLKGQKAQL-ZGBSHBNDSA-N
• XLogP: 6.50
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one?

The IUPAC name of (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one (CID 10003826) is (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one.

What is the SMILES notation for (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one?

The canonical SMILES for (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one is C=C[C@@H]1C[C@@H](O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)O1.

What is the InChIKey of (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one?

The InChIKey is FXFLFWLKGQKAQL-ZGBSHBNDSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-10-22-18-23(27)26(7,24(28)30-22)17-16-20(2)14-12-11-13-15-21(3)19-29-31(8,9)25(4,5)6/h10,12,14-16,22-23,27H,1,11,13,17-19H2,2-9H3/b14-12+,20-16+,21-15+/t22-,23-,26-/m1/s1.

What are the key properties of (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one?

(3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one has a molecular weight of 448.72 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one is sourced from PubChem (CID 10003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).