(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one

C22H27IO3Si — CID 14110585

IUPAC(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one
SMILESCC(C)(C)[Si](O[C@H]1CC(=O)O[C@H](CI)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27IO3Si/c1-22(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)26-17-14-18(16-23)25-21(24)15-17/h4-13,17-18H,14-16H2,1-3H3/t17-,18+/m1/s1
InChIKeyZTMXITZNBDILPZ-MSOLQXFVSA-N
MW494.45 g/mol
LogP4.07
Rot. Bonds5

About (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one

(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one (PubChem CID 14110585) has the molecular formula C22H27IO3Si and a molecular weight of 494.45 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one
PubChem CID14110585
Molecular FormulaC22H27IO3Si
Molecular Weight494.45 g/mol
Exact Mass494.08
IUPAC Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one
SMILESCC(C)(C)[Si](O[C@H]1CC(=O)O[C@H](CI)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27IO3Si/c1-22(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)26-17-14-18(16-23)25-21(24)15-17/h4-13,17-18H,14-16H2,1-3H3/t17-,18+/m1/s1
InChIKeyZTMXITZNBDILPZ-MSOLQXFVSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2Z,5E)-octa-2,5-dienyl]oxolan-2-one
CID 11374293
(4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-one
CID 11639253
(6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 25108262
(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 11014073
4-[Tert-butyl(diphenyl)silyl]oxyoxane-2,6-dione
CID 16007291
(3S,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3-methyloxetan-2-one
CID 16725141
Ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate
CID 155728005
(4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-3-fluorooxolan-2-one
CID 173668695
Ethyl 6-[tert-butyl(diphenyl)silyl]oxyhexanoate
CID 357795
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 16098125
Methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 59627523
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10960866

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one (CID 14110585) is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one is CC(C)(C)[Si](O[C@H]1CC(=O)O[C@H](CI)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one?
The InChIKey is ZTMXITZNBDILPZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H27IO3Si/c1-22(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)26-17-14-18(16-23)25-21(24)15-17/h4-13,17-18H,14-16H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one?
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one has a molecular weight of 494.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one is sourced from PubChem (CID 14110585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).