[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate

C38H43IO6Si — CID 101363384

IUPAC[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1I
InChIInChI=1S/C38H43IO6Si/c1-28(40)44-37-34(39)36(42-26-30-19-11-6-12-20-30)35(41-25-29-17-9-5-10-18-29)33(45-37)27-43-46(38(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,25-27H2,1-4H3/t33-,34-,35-,36-,37-/m1/s1
InChIKeyCVJAEVIFOICBMJ-LQHPVFTQSA-N
MW750.75 g/mol
LogP6.83
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate (PubChem CID 101363384) has the molecular formula C38H43IO6Si and a molecular weight of 750.75 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
PubChem CID101363384
Molecular FormulaC38H43IO6Si
Molecular Weight750.75 g/mol
Exact Mass750.19
IUPAC Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1I
InChIInChI=1S/C38H43IO6Si/c1-28(40)44-37-34(39)36(42-26-30-19-11-6-12-20-30)35(41-25-29-17-9-5-10-18-29)33(45-37)27-43-46(38(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,25-27H2,1-4H3/t33-,34-,35-,36-,37-/m1/s1
InChIKeyCVJAEVIFOICBMJ-LQHPVFTQSA-N
XLogP6.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate with MolForge

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Related Compounds

[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 57386748
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 101108425

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate (CID 101363384) is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate is CC(=O)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1I.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The InChIKey is CVJAEVIFOICBMJ-LQHPVFTQSA-N. The full InChI is InChI=1S/C38H43IO6Si/c1-28(40)44-37-34(39)36(42-26-30-19-11-6-12-20-30)35(41-25-29-17-9-5-10-18-29)33(45-37)27-43-46(38(2,3)4,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-37H,25-27H2,1-4H3/t33-,34-,35-,36-,37-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate?
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate has a molecular weight of 750.75 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate is sourced from PubChem (CID 101363384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).