tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate

C45H48O8 — CID 122218947

IUPACtert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([C@]2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H48O8/c1-44(2,3)53-43(46)37-24-26-38(27-25-37)45(47)42(51-31-36-22-14-7-15-23-36)41(50-30-35-20-12-6-13-21-35)40(49-29-34-18-10-5-11-19-34)39(52-45)32-48-28-33-16-8-4-9-17-33/h4-27,39-42,47H,28-32H2,1-3H3/t39-,40-,41+,42+,45+/m1/s1
InChIKeyZLYIWSWGSYAUOJ-WFFVNDTGSA-N
MW716.87 g/mol
LogP8.16
Rot. Bonds15

About tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate

tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate (PubChem CID 122218947) has the molecular formula C45H48O8 and a molecular weight of 716.87 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
PubChem CID122218947
Molecular FormulaC45H48O8
Molecular Weight716.87 g/mol
Exact Mass716.33
IUPAC Nametert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([C@]2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H48O8/c1-44(2,3)53-43(46)37-24-26-38(27-25-37)45(47)42(51-31-36-22-14-7-15-23-36)41(50-30-35-20-12-6-13-21-35)40(49-29-34-18-10-5-11-19-34)39(52-45)32-48-28-33-16-8-4-9-17-33/h4-27,39-42,47H,28-32H2,1-3H3/t39-,40-,41+,42+,45+/m1/s1
InChIKeyZLYIWSWGSYAUOJ-WFFVNDTGSA-N
XLogP8.16
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 25111747
2-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 77257789
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748
(3R,5R,6R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 143282407
(2S,3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87848545
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate (CID 122218947) is tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate is CC(C)(C)OC(=O)c1ccc([C@]2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate?
The InChIKey is ZLYIWSWGSYAUOJ-WFFVNDTGSA-N. The full InChI is InChI=1S/C45H48O8/c1-44(2,3)53-43(46)37-24-26-38(27-25-37)45(47)42(51-31-36-22-14-7-15-23-36)41(50-30-35-20-12-6-13-21-35)40(49-29-34-18-10-5-11-19-34)39(52-45)32-48-28-33-16-8-4-9-17-33/h4-27,39-42,47H,28-32H2,1-3H3/t39-,40-,41+,42+,45+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate?
tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate has a molecular weight of 716.87 g/mol, XLogP of 8.16, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate is sourced from PubChem (CID 122218947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).