tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane

C51H68O9Si — CID 10985727

IUPACtert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane
SMILESCOCOCC[C@@H]1O[C@H](CC2=CCC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H68O9Si/c1-51(2,3)61(5,6)60-49-46(32-43-28-19-29-44(55-34-40-22-13-8-14-23-40)47(58-43)37-54-33-39-20-11-7-12-21-39)59-45(30-31-53-38-52-4)48(56-35-41-24-15-9-16-25-41)50(49)57-36-42-26-17-10-18-27-42/h7-18,20-28,44-50H,19,29-38H2,1-6H3/t44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyPHJGAVSVNMGHTG-KJVLFJHLSA-N
MW853.18 g/mol
LogP10.58
Rot. Bonds22

About tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane (PubChem CID 10985727) has the molecular formula C51H68O9Si and a molecular weight of 853.18 g/mol. Its IUPAC name is tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane
PubChem CID10985727
Molecular FormulaC51H68O9Si
Molecular Weight853.18 g/mol
Exact Mass852.46
IUPAC Nametert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane
SMILESCOCOCC[C@@H]1O[C@H](CC2=CCC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H68O9Si/c1-51(2,3)61(5,6)60-49-46(32-43-28-19-29-44(55-34-40-22-13-8-14-23-40)47(58-43)37-54-33-39-20-11-7-12-21-39)59-45(30-31-53-38-52-4)48(56-35-41-24-15-9-16-25-41)50(49)57-36-42-26-17-10-18-27-42/h7-18,20-28,44-50H,19,29-38H2,1-6H3/t44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyPHJGAVSVNMGHTG-KJVLFJHLSA-N
XLogP10.58
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.18
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
(3R,4S,5R,6R)-2-but-3-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156017056
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156021820
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
benzyl 2,3,4-tri-O-benzyl-D-glucopyranoside
CID 53903679
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
CID 11851326

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane (CID 10985727) is tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane is COCOCC[C@@H]1O[C@H](CC2=CCC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The InChIKey is PHJGAVSVNMGHTG-KJVLFJHLSA-N. The full InChI is InChI=1S/C51H68O9Si/c1-51(2,3)61(5,6)60-49-46(32-43-28-19-29-44(55-34-40-22-13-8-14-23-40)47(58-43)37-54-33-39-20-11-7-12-21-39)59-45(30-31-53-38-52-4)48(56-35-41-24-15-9-16-25-41)50(49)57-36-42-26-17-10-18-27-42/h7-18,20-28,44-50H,19,29-38H2,1-6H3/t44-,45-,46+,47+,48-,49+,50+/m0/s1.
What are the key properties of tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane has a molecular weight of 853.18 g/mol, XLogP of 10.58, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 10985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).