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

C28H51IO5Si2 — CID 117071244

IUPACtert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)[C@@H]2I)cc1
InChIInChI=1S/C28H51IO5Si2/c1-20-23(18-32-35(9,10)27(2,3)4)34-24(19-33-36(11,12)28(5,6)7)25(29)26(20)31-17-21-13-15-22(30-8)16-14-21/h13-16,20,23-26H,17-19H2,1-12H3/t20-,23+,24?,25-,26+/m0/s1
InChIKeyKKVKPMMMFSFXGB-PQLCGWRYSA-N
MW650.79 g/mol
LogP7.83
Rot. Bonds10

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

tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane (PubChem CID 117071244) has the molecular formula C28H51IO5Si2 and a molecular weight of 650.79 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane
PubChem CID117071244
Molecular FormulaC28H51IO5Si2
Molecular Weight650.79 g/mol
Exact Mass650.23
IUPAC Nametert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)[C@@H]2I)cc1
InChIInChI=1S/C28H51IO5Si2/c1-20-23(18-32-35(9,10)27(2,3)4)34-24(19-33-36(11,12)28(5,6)7)25(29)26(20)31-17-21-13-15-22(30-8)16-14-21/h13-16,20,23-26H,17-19H2,1-12H3/t20-,23+,24?,25-,26+/m0/s1
InChIKeyKKVKPMMMFSFXGB-PQLCGWRYSA-N
XLogP7.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 57.83
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,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 46237907
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
[(2R,3R,6Z,9R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-9-yl]methanol
CID 24812879
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 44596491
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
2-[(2S,3R,4R,4aS,6R,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 101048533

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane (CID 117071244) is tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane is COc1ccc(CO[C@@H]2[C@@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)[C@@H]2I)cc1.
What is the InChIKey of tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane?
The InChIKey is KKVKPMMMFSFXGB-PQLCGWRYSA-N. The full InChI is InChI=1S/C28H51IO5Si2/c1-20-23(18-32-35(9,10)27(2,3)4)34-24(19-33-36(11,12)28(5,6)7)25(29)26(20)31-17-21-13-15-22(30-8)16-14-21/h13-16,20,23-26H,17-19H2,1-12H3/t20-,23+,24?,25-,26+/m0/s1.
What are the key properties of tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane has a molecular weight of 650.79 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 117071244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).