1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

C16H31IO4Si — CID 157261517

IUPAC1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO4Si/c1-9-11(18)13-14(20-16(5,6)19-13)12(10-17)21-22(7,8)15(2,3)4/h12-14H,9-10H2,1-8H3/t12-,13-,14+/m1/s1
InChIKeyAWCHJDXPXMSCCQ-MCIONIFRSA-N
MW442.41 g/mol
LogP4.31
Rot. Bonds6

About 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 157261517) has the molecular formula C16H31IO4Si and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
PubChem CID157261517
Molecular FormulaC16H31IO4Si
Molecular Weight442.41 g/mol
Exact Mass442.10
IUPAC Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31IO4Si/c1-9-11(18)13-14(20-16(5,6)19-13)12(10-17)21-22(7,8)15(2,3)4/h12-14H,9-10H2,1-8H3/t12-,13-,14+/m1/s1
InChIKeyAWCHJDXPXMSCCQ-MCIONIFRSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (CID 157261517) is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is AWCHJDXPXMSCCQ-MCIONIFRSA-N. The full InChI is InChI=1S/C16H31IO4Si/c1-9-11(18)13-14(20-16(5,6)19-13)12(10-17)21-22(7,8)15(2,3)4/h12-14H,9-10H2,1-8H3/t12-,13-,14+/m1/s1.
What are the key properties of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 442.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 157261517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).