(4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol

C27H37BrO2Si — CID 135028667

About (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol

(4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol (PubChem CID 135028667) has the molecular formula C27H37BrO2Si and a molecular weight of 501.58 g/mol. Its IUPAC name is (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol.

Molecular Properties

• Compound Name: (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol
• PubChem CID: 135028667
• Molecular Formula: C27H37BrO2Si
• Molecular Weight: 501.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol
• SMILES: C=C(Br)C[C@@H](O)/C(C)=C\[C@@H](CC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H37BrO2Si/c1-7-23(18-21(2)26(29)19-22(3)28)20-30-31(27(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-18,23,26,29H,3,7,19-20H2,1-2,4-6H3/b21-18-/t23-,26-/m1/s1
• InChIKey: OFDWZPHTXOKFSL-HTJMYADVSA-N
• XLogP: 6.20
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol?

The IUPAC name of (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol (CID 135028667) is (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol.

What is the SMILES notation for (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol?

The canonical SMILES for (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol is C=C(Br)C[C@@H](O)/C(C)=C\[C@@H](CC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol?

The InChIKey is OFDWZPHTXOKFSL-HTJMYADVSA-N. The full InChI is InChI=1S/C27H37BrO2Si/c1-7-23(18-21(2)26(29)19-22(3)28)20-30-31(27(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-18,23,26,29H,3,7,19-20H2,1-2,4-6H3/b21-18-/t23-,26-/m1/s1.

What are the key properties of (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol?

(4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol has a molecular weight of 501.58 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol is sourced from PubChem (CID 135028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).