(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C26H42O4Si — CID 46238043

About (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 46238043) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

• Compound Name: (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
• PubChem CID: 46238043
• Molecular Formula: C26H42O4Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.29
• IUPAC Name: (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
• SMILES: CC/C=C\C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1
• InChI: InChI=1S/C26H42O4Si/c1-7-8-9-10-11-15-18-24(30-31(5,6)26(2,3)4)23(27)21-20-22-17-14-12-13-16-19-25(28)29-22/h8-9,11-12,14-15,20-22,24H,7,10,13,16-19H2,1-6H3/b9-8-,14-12-,15-11-,21-20+/t22-,24-/m0/s1
• InChIKey: RZCBRWVEEHJKTI-MSRQIDDJSA-N
• XLogP: 6.85
• 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	6.85
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?

The IUPAC name of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 46238043) is (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

What is the SMILES notation for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?

The canonical SMILES for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CC/C=C\C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1.

What is the InChIKey of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?

The InChIKey is RZCBRWVEEHJKTI-MSRQIDDJSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-7-8-9-10-11-15-18-24(30-31(5,6)26(2,3)4)23(27)21-20-22-17-14-12-13-16-19-25(28)29-22/h8-9,11-12,14-15,20-22,24H,7,10,13,16-19H2,1-6H3/b9-8-,14-12-,15-11-,21-20+/t22-,24-/m0/s1.

What are the key properties of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?

(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 446.70 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxododeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 46238043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).