2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid

C54H52O8S — CID 69476139

IUPAC2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(Cc2ccccc2)c2cccs2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C54H52O8S/c55-50(56)38-58-47-29-28-44(45(49-27-16-30-63-49)31-39-17-6-1-7-18-39)32-46(47)51-53(60-35-42-23-12-4-13-24-42)54(61-36-43-25-14-5-15-26-43)52(59-34-41-21-10-3-11-22-41)48(62-51)37-57-33-40-19-8-2-9-20-40/h1-30,32,45,48,51-54H,31,33-38H2,(H,55,56)/t45?,48-,51+,52-,53?,54+/m1/s1
InChIKeyIXRCSCWYWQOXEV-HHOWKOOBSA-N
MW861.07 g/mol
LogP11.00
Rot. Bonds21

About 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid

2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid (PubChem CID 69476139) has the molecular formula C54H52O8S and a molecular weight of 861.07 g/mol. Its IUPAC name is 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid
PubChem CID69476139
Molecular FormulaC54H52O8S
Molecular Weight861.07 g/mol
Exact Mass860.34
IUPAC Name2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(Cc2ccccc2)c2cccs2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C54H52O8S/c55-50(56)38-58-47-29-28-44(45(49-27-16-30-63-49)31-39-17-6-1-7-18-39)32-46(47)51-53(60-35-42-23-12-4-13-24-42)54(61-36-43-25-14-5-15-26-43)52(59-34-41-21-10-3-11-22-41)48(62-51)37-57-33-40-19-8-2-9-20-40/h1-30,32,45,48,51-54H,31,33-38H2,(H,55,56)/t45?,48-,51+,52-,53?,54+/m1/s1
InChIKeyIXRCSCWYWQOXEV-HHOWKOOBSA-N
XLogP11.00
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,3-thiazole
CID 10031614
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid (CID 69476139) is 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(C(Cc2ccccc2)c2cccs2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The InChIKey is IXRCSCWYWQOXEV-HHOWKOOBSA-N. The full InChI is InChI=1S/C54H52O8S/c55-50(56)38-58-47-29-28-44(45(49-27-16-30-63-49)31-39-17-6-1-7-18-39)32-46(47)51-53(60-35-42-23-12-4-13-24-42)54(61-36-43-25-14-5-15-26-43)52(59-34-41-21-10-3-11-22-41)48(62-51)37-57-33-40-19-8-2-9-20-40/h1-30,32,45,48,51-54H,31,33-38H2,(H,55,56)/t45?,48-,51+,52-,53?,54+/m1/s1.
What are the key properties of 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid?
2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid has a molecular weight of 861.07 g/mol, XLogP of 11.00, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 69476139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).