(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one

C34H44O4Si — CID 71726038

About (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one

(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one (PubChem CID 71726038) has the molecular formula C34H44O4Si and a molecular weight of 544.81 g/mol. Its IUPAC name is (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one.

Molecular Properties

• Compound Name: (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
• PubChem CID: 71726038
• Molecular Formula: C34H44O4Si
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.30
• IUPAC Name: (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
• SMILES: CC[C@H](/C=C\[C@H](CC(C)=O)OCc1ccc(OC)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H44O4Si/c1-7-28(18-23-31(24-27(2)35)37-25-29-19-21-30(36-6)22-20-29)26-38-39(34(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-23,28,31H,7,24-26H2,1-6H3/b23-18-/t28-,31-/m1/s1
• InChIKey: OYNITGRCHVQMDE-XGJRCDJSSA-N
• XLogP: 6.72
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	6.72
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'}

Frequently Asked Questions

What is the IUPAC name of (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one?

The IUPAC name of (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one (CID 71726038) is (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one.

What is the SMILES notation for (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one?

The canonical SMILES for (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one is CC[C@H](/C=C\[C@H](CC(C)=O)OCc1ccc(OC)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one?

The InChIKey is OYNITGRCHVQMDE-XGJRCDJSSA-N. The full InChI is InChI=1S/C34H44O4Si/c1-7-28(18-23-31(24-27(2)35)37-25-29-19-21-30(36-6)22-20-29)26-38-39(34(3,4)5,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-23,28,31H,7,24-26H2,1-6H3/b23-18-/t28-,31-/m1/s1.

What are the key properties of (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one?

(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one has a molecular weight of 544.81 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one is sourced from PubChem (CID 71726038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).