2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one

C23H38O3S2Si — CID 101222764

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC(C(=O)C1SCCCS1)C(O)CCc1ccccc1
InChIInChI=1S/C23H38O3S2Si/c1-23(2,3)29(4,5)26-15-14-19(21(25)22-27-16-9-17-28-22)20(24)13-12-18-10-7-6-8-11-18/h6-8,10-11,19-20,22,24H,9,12-17H2,1-5H3
InChIKeyFRCDIZHBLOGQHX-UHFFFAOYSA-N
MW454.77 g/mol
LogP5.77
Rot. Bonds10

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one (PubChem CID 101222764) has the molecular formula C23H38O3S2Si and a molecular weight of 454.77 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one
PubChem CID101222764
Molecular FormulaC23H38O3S2Si
Molecular Weight454.77 g/mol
Exact Mass454.20
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC(C(=O)C1SCCCS1)C(O)CCc1ccccc1
InChIInChI=1S/C23H38O3S2Si/c1-23(2,3)29(4,5)26-15-14-19(21(25)22-27-16-9-17-28-22)20(24)13-12-18-10-7-6-8-11-18/h6-8,10-11,19-20,22,24H,9,12-17H2,1-5H3
InChIKeyFRCDIZHBLOGQHX-UHFFFAOYSA-N
XLogP5.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one (CID 101222764) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one is CC(C)(C)[Si](C)(C)OCCC(C(=O)C1SCCCS1)C(O)CCc1ccccc1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one?
The InChIKey is FRCDIZHBLOGQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S2Si/c1-23(2,3)29(4,5)26-15-14-19(21(25)22-27-16-9-17-28-22)20(24)13-12-18-10-7-6-8-11-18/h6-8,10-11,19-20,22,24H,9,12-17H2,1-5H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one?
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one has a molecular weight of 454.77 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(1,3-dithian-2-yl)-3-hydroxy-5-phenylpentan-1-one is sourced from PubChem (CID 101222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).