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

C20H31IO5Si — CID 11214317

IUPAC[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1I
InChIInChI=1S/C20H31IO5Si/c1-13-16(25-18(22)14-11-9-8-10-12-14)17(15(21)19(23-5)24-13)26-27(6,7)20(2,3)4/h8-13,15-17,19H,1-7H3/t13-,15+,16-,17-,19+/m1/s1
InChIKeyVMTJCVAQPOLKLH-CFLZNVQHSA-N
MW506.45 g/mol
LogP4.80
Rot. Bonds5

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

[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 11214317) has the molecular formula C20H31IO5Si and a molecular weight of 506.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID11214317
Molecular FormulaC20H31IO5Si
Molecular Weight506.45 g/mol
Exact Mass506.10
IUPAC Name[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1I
InChIInChI=1S/C20H31IO5Si/c1-13-16(25-18(22)14-11-9-8-10-12-14)17(15(21)19(23-5)24-13)26-27(6,7)20(2,3)4/h8-13,15-17,19H,1-7H3/t13-,15+,16-,17-,19+/m1/s1
InChIKeyVMTJCVAQPOLKLH-CFLZNVQHSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.80
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

[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
CID 102369700
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
CID 71752677
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
CID 134971157
[(2S,3R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4-methoxy-6-methyloxan-2-yl] acetate
CID 24788005
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate (CID 11214317) is [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate is CO[C@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1I.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is VMTJCVAQPOLKLH-CFLZNVQHSA-N. The full InChI is InChI=1S/C20H31IO5Si/c1-13-16(25-18(22)14-11-9-8-10-12-14)17(15(21)19(23-5)24-13)26-27(6,7)20(2,3)4/h8-13,15-17,19H,1-7H3/t13-,15+,16-,17-,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 506.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 11214317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).