2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol

C28H33IO6Si — CID 134846501

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol
SMILESCC(C)(C)[Si](OCC1OC(Oc2ccc(I)cc2)C(O)C(O)C1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33IO6Si/c1-28(2,3)36(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-18-23-24(30)25(31)26(32)27(35-23)34-20-16-14-19(29)15-17-20/h4-17,23-27,30-32H,18H2,1-3H3
InChIKeyXZXOAADKWIHHAQ-UHFFFAOYSA-N
MW620.56 g/mol
LogP3.05
Rot. Bonds7

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol (PubChem CID 134846501) has the molecular formula C28H33IO6Si and a molecular weight of 620.56 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol
PubChem CID134846501
Molecular FormulaC28H33IO6Si
Molecular Weight620.56 g/mol
Exact Mass620.11
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol
SMILESCC(C)(C)[Si](OCC1OC(Oc2ccc(I)cc2)C(O)C(O)C1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33IO6Si/c1-28(2,3)36(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-18-23-24(30)25(31)26(32)27(35-23)34-20-16-14-19(29)15-17-20/h4-17,23-27,30-32H,18H2,1-3H3
InChIKeyXZXOAADKWIHHAQ-UHFFFAOYSA-N
XLogP3.05
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenoxyoxane-3,4,5-triol
CID 134846505
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
(2S,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-dimethyloxan-4-ol
CID 10938882
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxyoxane-3,4-diol
CID 11683418
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol
CID 99774565

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol (CID 134846501) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol is CC(C)(C)[Si](OCC1OC(Oc2ccc(I)cc2)C(O)C(O)C1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol?
The InChIKey is XZXOAADKWIHHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33IO6Si/c1-28(2,3)36(21-10-6-4-7-11-21,22-12-8-5-9-13-22)33-18-23-24(30)25(31)26(32)27(35-23)34-20-16-14-19(29)15-17-20/h4-17,23-27,30-32H,18H2,1-3H3.
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol has a molecular weight of 620.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-iodophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 134846501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).