(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C53H54O5S — CID 58843473

IUPAC(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(C)(C)c1ccc2sc(Cc3cccc([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3)cc2c1
InChIInChI=1S/C53H54O5S/c1-53(2,3)45-27-28-48-44(31-45)32-46(59-48)30-42-25-16-26-43(29-42)49-51(56-35-40-21-12-6-13-22-40)52(57-36-41-23-14-7-15-24-41)50(55-34-39-19-10-5-11-20-39)47(58-49)37-54-33-38-17-8-4-9-18-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3/t47-,49+,50-,51+,52+/m1/s1
InChIKeyXMZUEYNNYBEMQF-YFSBCMQPSA-N
MW803.08 g/mol
LogP12.20
Rot. Bonds16

About (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 58843473) has the molecular formula C53H54O5S and a molecular weight of 803.08 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID58843473
Molecular FormulaC53H54O5S
Molecular Weight803.08 g/mol
Exact Mass802.37
IUPAC Name(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC(C)(C)c1ccc2sc(Cc3cccc([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3)cc2c1
InChIInChI=1S/C53H54O5S/c1-53(2,3)45-27-28-48-44(31-45)32-46(59-48)30-42-25-16-26-43(29-42)49-51(56-35-40-21-12-6-13-22-40)52(57-36-41-23-14-7-15-24-41)50(55-34-39-19-10-5-11-20-39)47(58-49)37-54-33-38-17-8-4-9-18-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3/t47-,49+,50-,51+,52+/m1/s1
InChIKeyXMZUEYNNYBEMQF-YFSBCMQPSA-N
XLogP12.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 58843473) is (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC(C)(C)c1ccc2sc(Cc3cccc([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3)cc2c1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is XMZUEYNNYBEMQF-YFSBCMQPSA-N. The full InChI is InChI=1S/C53H54O5S/c1-53(2,3)45-27-28-48-44(31-45)32-46(59-48)30-42-25-16-26-43(29-42)49-51(56-35-40-21-12-6-13-22-40)52(57-36-41-23-14-7-15-24-41)50(55-34-39-19-10-5-11-20-39)47(58-49)37-54-33-38-17-8-4-9-18-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3/t47-,49+,50-,51+,52+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 803.08 g/mol, XLogP of 12.20, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 58843473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).