methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate

C23H31IO5Si — CID 10816311

IUPACmethyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
SMILESCOC(=O)C[C@H](O)[C@H](O)[C@@H](I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31IO5Si/c1-23(2,3)30(17-11-7-5-8-12-17,18-13-9-6-10-14-18)29-16-19(24)22(27)20(25)15-21(26)28-4/h5-14,19-20,22,25,27H,15-16H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyQBJLRMYXNUUGIM-JAXLGGSGSA-N
MW542.49 g/mol
LogP2.65
Rot. Bonds9

About methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate

methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate (PubChem CID 10816311) has the molecular formula C23H31IO5Si and a molecular weight of 542.49 g/mol. Its IUPAC name is methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate.

Molecular Properties

Compound Namemethyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
PubChem CID10816311
Molecular FormulaC23H31IO5Si
Molecular Weight542.49 g/mol
Exact Mass542.10
IUPAC Namemethyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate
SMILESCOC(=O)C[C@H](O)[C@H](O)[C@@H](I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31IO5Si/c1-23(2,3)30(17-11-7-5-8-12-17,18-13-9-6-10-14-18)29-16-19(24)22(27)20(25)15-21(26)28-4/h5-14,19-20,22,25,27H,15-16H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyQBJLRMYXNUUGIM-JAXLGGSGSA-N
XLogP2.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methylpentanoate
CID 11553115

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate?
The IUPAC name of methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate (CID 10816311) is methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate.
What is the SMILES notation for methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate?
The canonical SMILES for methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate is COC(=O)C[C@H](O)[C@H](O)[C@@H](I)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate?
The InChIKey is QBJLRMYXNUUGIM-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H31IO5Si/c1-23(2,3)30(17-11-7-5-8-12-17,18-13-9-6-10-14-18)29-16-19(24)22(27)20(25)15-21(26)28-4/h5-14,19-20,22,25,27H,15-16H2,1-4H3/t19-,20-,22+/m0/s1.
What are the key properties of methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate?
methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate has a molecular weight of 542.49 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-iodohexanoate is sourced from PubChem (CID 10816311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).