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

C26H42O4Si — CID 10003723

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

(3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione (PubChem CID 10003723) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione.

Molecular Properties

• Compound Name: (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione
• PubChem CID: 10003723
• Molecular Formula: C26H42O4Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.29
• IUPAC Name: (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione
• SMILES: C=C[C@@H]1CC(=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/C26H42O4Si/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/h10,12,14-16,22H,1,11,13,17-19H2,2-9H3/b14-12+,20-16+,21-15+/t22-,26-/m1/s1
• InChIKey: MXTVUHZPMCKLLN-HVQSRNDXSA-N
• XLogP: 6.70
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione?

The IUPAC name of (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione (CID 10003723) is (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione.

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

The canonical SMILES for (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione is C=C[C@@H]1CC(=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,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione?

The InChIKey is MXTVUHZPMCKLLN-HVQSRNDXSA-N. The full InChI is InChI=1S/C26H42O4Si/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/h10,12,14-16,22H,1,11,13,17-19H2,2-9H3/b14-12+,20-16+,21-15+/t22-,26-/m1/s1.

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

(3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione has a molecular weight of 446.70 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione is sourced from PubChem (CID 10003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).