prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate

C41H50O5Si2 — CID 14669635

About prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate

prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate (PubChem CID 14669635) has the molecular formula C41H50O5Si2 and a molecular weight of 679.02 g/mol. Its IUPAC name is prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
• PubChem CID: 14669635
• Molecular Formula: C41H50O5Si2
• Molecular Weight: 679.02 g/mol
• Exact Mass: 678.32
• IUPAC Name: prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
• SMILES: C=CCOC(=O)C[C@H](C[C@H](C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H50O5Si2/c1-8-29-44-39(43)31-33(45-47(40(2,3)4,35-21-13-9-14-22-35)36-23-15-10-16-24-36)30-34(32-42)46-48(41(5,6)7,37-25-17-11-18-26-37)38-27-19-12-20-28-38/h8-28,32-34H,1,29-31H2,2-7H3/t33-,34+/m0/s1
• InChIKey: BLMOJUMBMMRIBU-SZAHLOSFSA-N
• XLogP: 6.59
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate?

The IUPAC name of prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate (CID 14669635) is prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate.

What is the SMILES notation for prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate?

The canonical SMILES for prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate is C=CCOC(=O)C[C@H](C[C@H](C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate?

The InChIKey is BLMOJUMBMMRIBU-SZAHLOSFSA-N. The full InChI is InChI=1S/C41H50O5Si2/c1-8-29-44-39(43)31-33(45-47(40(2,3)4,35-21-13-9-14-22-35)36-23-15-10-16-24-36)30-34(32-42)46-48(41(5,6)7,37-25-17-11-18-26-37)38-27-19-12-20-28-38/h8-28,32-34H,1,29-31H2,2-7H3/t33-,34+/m0/s1.

What are the key properties of prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate?

prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate has a molecular weight of 679.02 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate is sourced from PubChem (CID 14669635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).