2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

C57H58BrClO7Si — CID 90073477

IUPAC2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCC(C)(C)[Si](OCc1cc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c(Br)c(O)c1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H58BrClO7Si/c1-57(2,3)67(46-30-18-8-19-31-46,47-32-20-9-21-33-47)65-39-45-34-48(50(58)52(60)51(45)59)53-55(63-37-43-26-14-6-15-27-43)56(64-38-44-28-16-7-17-29-44)54(62-36-42-24-12-5-13-25-42)49(66-53)40-61-35-41-22-10-4-11-23-41/h4-34,49,53-56,60H,35-40H2,1-3H3/t49-,53?,54-,55?,56+/m1/s1
InChIKeyJMILIFXUMRCFIY-GLFQZYFCSA-N
MW998.53 g/mol
LogP12.30
Rot. Bonds19

About 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (PubChem CID 90073477) has the molecular formula C57H58BrClO7Si and a molecular weight of 998.53 g/mol. Its IUPAC name is 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.

Molecular Properties

Compound Name2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
PubChem CID90073477
Molecular FormulaC57H58BrClO7Si
Molecular Weight998.53 g/mol
Exact Mass996.28
IUPAC Name2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCC(C)(C)[Si](OCc1cc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c(Br)c(O)c1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H58BrClO7Si/c1-57(2,3)67(46-30-18-8-19-31-46,47-32-20-9-21-33-47)65-39-45-34-48(50(58)52(60)51(45)59)53-55(63-37-43-26-14-6-15-27-43)56(64-38-44-28-16-7-17-29-44)54(62-36-42-24-12-5-13-25-42)49(66-53)40-61-35-41-22-10-4-11-23-41/h4-34,49,53-56,60H,35-40H2,1-3H3/t49-,53?,54-,55?,56+/m1/s1
InChIKeyJMILIFXUMRCFIY-GLFQZYFCSA-N
XLogP12.30
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.53
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol with MolForge

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Related Compounds

tert-butyl-[[2-chloro-4-prop-2-enoxy-5-[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]-diphenylsilane
CID 90073607
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 90073223
tert-butyl-[[2-chloro-5-[(2S,3R,4R,5R)-3,4,5-tris(methoxymethoxy)-6-(methoxymethoxymethyl)oxan-2-yl]phenyl]methoxy]-diphenylsilane
CID 67417361
tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane
CID 90086857
(2S,4R,5R)-2-[(3R,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89005943
(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 59583834
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621
(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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The IUPAC name of 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (CID 90073477) is 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.
What is the SMILES notation for 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The canonical SMILES for 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is CC(C)(C)[Si](OCc1cc(C2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c(Br)c(O)c1Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The InChIKey is JMILIFXUMRCFIY-GLFQZYFCSA-N. The full InChI is InChI=1S/C57H58BrClO7Si/c1-57(2,3)67(46-30-18-8-19-31-46,47-32-20-9-21-33-47)65-39-45-34-48(50(58)52(60)51(45)59)53-55(63-37-43-26-14-6-15-27-43)56(64-38-44-28-16-7-17-29-44)54(62-36-42-24-12-5-13-25-42)49(66-53)40-61-35-41-22-10-4-11-23-41/h4-34,49,53-56,60H,35-40H2,1-3H3/t49-,53?,54-,55?,56+/m1/s1.
What are the key properties of 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol has a molecular weight of 998.53 g/mol, XLogP of 12.30, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 90073477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).