[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate

C15H29IO5Si — CID 24788005

IUPAC[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
SMILESCO[C@@H]1[C@@H](I)[C@H](OC(C)=O)O[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO5Si/c1-9-12(21-22(7,8)15(3,4)5)13(18-6)11(16)14(19-9)20-10(2)17/h9,11-14H,1-8H3/t9-,11-,12-,13-,14+/m1/s1
InChIKeyPJQGETCNKSFYSZ-FZGMBXNASA-N
MW444.38 g/mol
LogP3.50
Rot. Bonds4

About [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate

[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate (PubChem CID 24788005) has the molecular formula C15H29IO5Si and a molecular weight of 444.38 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
PubChem CID24788005
Molecular FormulaC15H29IO5Si
Molecular Weight444.38 g/mol
Exact Mass444.08
IUPAC Name[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
SMILESCO[C@@H]1[C@@H](I)[C@H](OC(C)=O)O[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO5Si/c1-9-12(21-22(7,8)15(3,4)5)13(18-6)11(16)14(19-9)20-10(2)17/h9,11-14H,1-8H3/t9-,11-,12-,13-,14+/m1/s1
InChIKeyPJQGETCNKSFYSZ-FZGMBXNASA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
tert-butyl-dimethyl-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxysilane
CID 59441458
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 11465404
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
(3R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-ol
CID 134971375
[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolan-2-yl]methanol
CID 45277017
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 100975997
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate (CID 24788005) is [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate is CO[C@@H]1[C@@H](I)[C@H](OC(C)=O)O[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate?
The InChIKey is PJQGETCNKSFYSZ-FZGMBXNASA-N. The full InChI is InChI=1S/C15H29IO5Si/c1-9-12(21-22(7,8)15(3,4)5)13(18-6)11(16)14(19-9)20-10(2)17/h9,11-14H,1-8H3/t9-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate?
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate has a molecular weight of 444.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate is sourced from PubChem (CID 24788005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).