(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol

C27H43ClO4Si — CID 59096175

About (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol

(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol (PubChem CID 59096175) has the molecular formula C27H43ClO4Si and a molecular weight of 495.18 g/mol. Its IUPAC name is (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
• PubChem CID: 59096175
• Molecular Formula: C27H43ClO4Si
• Molecular Weight: 495.18 g/mol
• Exact Mass: 494.26
• IUPAC Name: (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
• SMILES: CCC/C=C\CCC1C(O)CO[C@@H]1/C=C/C(COc1cccc(Cl)c1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H43ClO4Si/c1-7-8-9-10-11-15-24-25(29)20-31-26(24)17-16-23(32-33(5,6)27(2,3)4)19-30-22-14-12-13-21(28)18-22/h9-10,12-14,16-18,23-26,29H,7-8,11,15,19-20H2,1-6H3/b10-9-,17-16+/t23?,24?,25?,26-/m1/s1
• InChIKey: DVCSHJYJIAKLOU-KWCNCBBXSA-N
• XLogP: 7.18
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.18
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
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 (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol?

The IUPAC name of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol (CID 59096175) is (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol.

What is the SMILES notation for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol?

The canonical SMILES for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol is CCC/C=C\CCC1C(O)CO[C@@H]1/C=C/C(COc1cccc(Cl)c1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol?

The InChIKey is DVCSHJYJIAKLOU-KWCNCBBXSA-N. The full InChI is InChI=1S/C27H43ClO4Si/c1-7-8-9-10-11-15-24-25(29)20-31-26(24)17-16-23(32-33(5,6)27(2,3)4)19-30-22-14-12-13-21(28)18-22/h9-10,12-14,16-18,23-26,29H,7-8,11,15,19-20H2,1-6H3/b10-9-,17-16+/t23?,24?,25?,26-/m1/s1.

What are the key properties of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol?

(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol has a molecular weight of 495.18 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol is sourced from PubChem (CID 59096175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).