(1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol

C22H37BrO2Si — CID 156686200

About (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol

(1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol (PubChem CID 156686200) has the molecular formula C22H37BrO2Si and a molecular weight of 441.53 g/mol. Its IUPAC name is (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol.

Molecular Properties

• Compound Name: (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol
• PubChem CID: 156686200
• Molecular Formula: C22H37BrO2Si
• Molecular Weight: 441.53 g/mol
• Exact Mass: 440.17
• IUPAC Name: (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol
• SMILES: C/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)C/C=C\[C@H]1C[C@H]1C#CBr
• InChI: InChI=1S/C22H37BrO2Si/c1-9-11-20(25-26(7,8)21(2,3)4)22(5,6)19(24)13-10-12-17-16-18(17)14-15-23/h9-12,17-20,24H,13,16H2,1-8H3/b11-9+,12-10-/t17-,18+,19-,20?/m0/s1
• InChIKey: DBRMRIUGROXKOR-FNPQFPSSSA-N
• XLogP: 6.28
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol?

The IUPAC name of (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol (CID 156686200) is (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol.

What is the SMILES notation for (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol?

The canonical SMILES for (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol is C/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)C/C=C\[C@H]1C[C@H]1C#CBr.

What is the InChIKey of (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol?

The InChIKey is DBRMRIUGROXKOR-FNPQFPSSSA-N. The full InChI is InChI=1S/C22H37BrO2Si/c1-9-11-20(25-26(7,8)21(2,3)4)22(5,6)19(24)13-10-12-17-16-18(17)14-15-23/h9-12,17-20,24H,13,16H2,1-8H3/b11-9+,12-10-/t17-,18+,19-,20?/m0/s1.

What are the key properties of (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol?

(1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol has a molecular weight of 441.53 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,4S,7E)-1-[(1R,2R)-2-(2-bromoethynyl)cyclopropyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylnona-1,7-dien-4-ol is sourced from PubChem (CID 156686200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).