(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal

C27H44O3S2Si — CID 59051919

About (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal

(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal (PubChem CID 59051919) has the molecular formula C27H44O3S2Si and a molecular weight of 508.87 g/mol. Its IUPAC name is (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal.

Molecular Properties

• Compound Name: (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal
• PubChem CID: 59051919
• Molecular Formula: C27H44O3S2Si
• Molecular Weight: 508.87 g/mol
• Exact Mass: 508.25
• IUPAC Name: (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C[C@H](CCC=O)OCc2ccccc2)SCCCS1
• InChI: InChI=1S/C27H44O3S2Si/c1-8-25(30-33(6,7)26(3,4)5)22(2)27(31-18-13-19-32-27)20-24(16-12-17-28)29-21-23-14-10-9-11-15-23/h8-11,14-15,17,22,24-25H,1,12-13,16,18-21H2,2-7H3/t22-,24+,25+/m1/s1
• InChIKey: OSRSETWKOOEROY-VJTSUQJLSA-N
• XLogP: 7.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.87
LogP ≤ 5	7.72
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 (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal?

The IUPAC name of (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal (CID 59051919) is (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal.

What is the SMILES notation for (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal?

The canonical SMILES for (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C1(C[C@H](CCC=O)OCc2ccccc2)SCCCS1.

What is the InChIKey of (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal?

The InChIKey is OSRSETWKOOEROY-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H44O3S2Si/c1-8-25(30-33(6,7)26(3,4)5)22(2)27(31-18-13-19-32-27)20-24(16-12-17-28)29-21-23-14-10-9-11-15-23/h8-11,14-15,17,22,24-25H,1,12-13,16,18-21H2,2-7H3/t22-,24+,25+/m1/s1.

What are the key properties of (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal?

(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal has a molecular weight of 508.87 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal is sourced from PubChem (CID 59051919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).