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

C55H52O5S — CID 67156415

IUPAC(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCc1ccc2sc(Cc3cc([C@H]4OC(COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c4ccccc4c3)cc2c1
InChIInChI=1S/C55H52O5S/c1-2-39-27-28-51-46(29-39)33-47(61-51)31-44-30-45-25-15-16-26-48(45)49(32-44)52-54(58-36-42-21-11-5-12-22-42)55(59-37-43-23-13-6-14-24-43)53(57-35-41-19-9-4-10-20-41)50(60-52)38-56-34-40-17-7-3-8-18-40/h3-30,32-33,50,52-55H,2,31,34-38H2,1H3/t50?,52-,53-,54+,55+/m1/s1
InChIKeyNOTBRYLCDCFKEQ-XRKUVYDUSA-N
MW825.08 g/mol
LogP12.62
Rot. Bonds17

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

(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 67156415) has the molecular formula C55H52O5S and a molecular weight of 825.08 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID67156415
Molecular FormulaC55H52O5S
Molecular Weight825.08 g/mol
Exact Mass824.35
IUPAC Name(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCc1ccc2sc(Cc3cc([C@H]4OC(COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c4ccccc4c3)cc2c1
InChIInChI=1S/C55H52O5S/c1-2-39-27-28-51-46(29-39)33-47(61-51)31-44-30-45-25-15-16-26-48(45)49(32-44)52-54(58-36-42-21-11-5-12-22-42)55(59-37-43-23-13-6-14-24-43)53(57-35-41-19-9-4-10-20-41)50(60-52)38-56-34-40-17-7-3-8-18-40/h3-30,32-33,50,52-55H,2,31,34-38H2,1H3/t50?,52-,53-,54+,55+/m1/s1
InChIKeyNOTBRYLCDCFKEQ-XRKUVYDUSA-N
XLogP12.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.08
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
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
[3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-1-yl]methanol
CID 67287154
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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2S,4R,5S,6R,7S)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3-oxa-9-thiatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene
CID 118715649
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
1-methyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 15726287
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 67156415) is (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCc1ccc2sc(Cc3cc([C@H]4OC(COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c4ccccc4c3)cc2c1.
What is the InChIKey of (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is NOTBRYLCDCFKEQ-XRKUVYDUSA-N. The full InChI is InChI=1S/C55H52O5S/c1-2-39-27-28-51-46(29-39)33-47(61-51)31-44-30-45-25-15-16-26-48(45)49(32-44)52-54(58-36-42-21-11-5-12-22-42)55(59-37-43-23-13-6-14-24-43)53(57-35-41-19-9-4-10-20-41)50(60-52)38-56-34-40-17-7-3-8-18-40/h3-30,32-33,50,52-55H,2,31,34-38H2,1H3/t50?,52-,53-,54+,55+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 825.08 g/mol, XLogP of 12.62, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 67156415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).