2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid

C51H48O8S — CID 67187031

IUPAC2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](C(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C51H48O8S/c52-43(29-35-15-5-1-6-16-35)48-50(56,32-37-19-9-3-10-20-37)51(57,33-38-21-11-4-12-22-38)49(55,31-36-17-7-2-8-18-36)47(59-48)42-28-39(25-26-44(42)58-34-46(53)54)27-41-30-40-23-13-14-24-45(40)60-41/h1-26,28,30,43,47-48,52,55-57H,27,29,31-34H2,(H,53,54)/t43?,47-,48+,49-,50+,51+/m0/s1
InChIKeyYCRHOXHEPSYIRS-RMKZJXSBSA-N
MW821.00 g/mol
LogP7.92
Rot. Bonds15

About 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid

2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid (PubChem CID 67187031) has the molecular formula C51H48O8S and a molecular weight of 821.00 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid
PubChem CID67187031
Molecular FormulaC51H48O8S
Molecular Weight821.00 g/mol
Exact Mass820.31
IUPAC Name2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](C(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C51H48O8S/c52-43(29-35-15-5-1-6-16-35)48-50(56,32-37-19-9-3-10-20-37)51(57,33-38-21-11-4-12-22-38)49(55,31-36-17-7-2-8-18-36)47(59-48)42-28-39(25-26-44(42)58-34-46(53)54)27-41-30-40-23-13-14-24-45(40)60-41/h1-26,28,30,43,47-48,52,55-57H,27,29,31-34H2,(H,53,54)/t43?,47-,48+,49-,50+,51+/m0/s1
InChIKeyYCRHOXHEPSYIRS-RMKZJXSBSA-N
XLogP7.92
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.00
LogP ≤ 57.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724
2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
CID 144532145
tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate
CID 58843540
2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene
CID 123663403
4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 58843594
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
2-[(3-bromophenyl)methyl]-1-benzothiophene
CID 67069102
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
3-(5-phenylmethoxy-1-benzothiophen-2-yl)propanoic acid
CID 67664676
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
CID 67854114

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid (CID 67187031) is 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](C(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@]1(O)Cc1ccccc1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid?
The InChIKey is YCRHOXHEPSYIRS-RMKZJXSBSA-N. The full InChI is InChI=1S/C51H48O8S/c52-43(29-35-15-5-1-6-16-35)48-50(56,32-37-19-9-3-10-20-37)51(57,33-38-21-11-4-12-22-38)49(55,31-36-17-7-2-8-18-36)47(59-48)42-28-39(25-26-44(42)58-34-46(53)54)27-41-30-40-23-13-14-24-45(40)60-41/h1-26,28,30,43,47-48,52,55-57H,27,29,31-34H2,(H,53,54)/t43?,47-,48+,49-,50+,51+/m0/s1.
What are the key properties of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid?
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid has a molecular weight of 821.00 g/mol, XLogP of 7.92, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 67187031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).