10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one

C30H44O3S2Si — CID 10951695

About 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one

10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one (PubChem CID 10951695) has the molecular formula C30H44O3S2Si and a molecular weight of 544.90 g/mol. Its IUPAC name is 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one.

Molecular Properties

• Compound Name: 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one
• PubChem CID: 10951695
• Molecular Formula: C30H44O3S2Si
• Molecular Weight: 544.90 g/mol
• Exact Mass: 544.25
• IUPAC Name: 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one
• SMILES: CC(C)(C)[Si](OCCCCCCC(O)C(=O)CCC1SCCCS1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H44O3S2Si/c1-30(2,3)36(25-15-8-6-9-16-25,26-17-10-7-11-18-26)33-22-13-5-4-12-19-27(31)28(32)20-21-29-34-23-14-24-35-29/h6-11,15-18,27,29,31H,4-5,12-14,19-24H2,1-3H3
• InChIKey: IEKKBLRLPMJKSI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.90
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one?

The IUPAC name of 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one (CID 10951695) is 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one.

What is the SMILES notation for 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one?

The canonical SMILES for 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one is CC(C)(C)[Si](OCCCCCCC(O)C(=O)CCC1SCCCS1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one?

The InChIKey is IEKKBLRLPMJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3S2Si/c1-30(2,3)36(25-15-8-6-9-16-25,26-17-10-7-11-18-26)33-22-13-5-4-12-19-27(31)28(32)20-21-29-34-23-14-24-35-29/h6-11,15-18,27,29,31H,4-5,12-14,19-24H2,1-3H3.

What are the key properties of 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one?

10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one has a molecular weight of 544.90 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one is sourced from PubChem (CID 10951695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).