(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate

C53H56N6O12 — CID 164617192

IUPAC(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
SMILESCOc1cccc(COC(=O)Cn2cc(COC[C@H]3O[C@H](OCc4cn(CC(=O)OCc5cccc(OC)c5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)c1
InChIInChI=1S/C53H56N6O12/c1-62-45-22-12-20-41(24-45)33-65-48(60)28-58-26-43(54-56-58)35-64-37-47-50(67-30-38-14-6-3-7-15-38)51(68-31-39-16-8-4-9-17-39)52(69-32-40-18-10-5-11-19-40)53(71-47)70-36-44-27-59(57-55-44)29-49(61)66-34-42-21-13-23-46(25-42)63-2/h3-27,47,50-53H,28-37H2,1-2H3/t47-,50-,51+,52-,53+/m1/s1
InChIKeyIABJYHZVQJJRAB-FKGUOMSTSA-N
MW969.06 g/mol
LogP6.59
Rot. Bonds26

About (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate

(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate (PubChem CID 164617192) has the molecular formula C53H56N6O12 and a molecular weight of 969.06 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
PubChem CID164617192
Molecular FormulaC53H56N6O12
Molecular Weight969.06 g/mol
Exact Mass968.40
IUPAC Name(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
SMILESCOc1cccc(COC(=O)Cn2cc(COC[C@H]3O[C@H](OCc4cn(CC(=O)OCc5cccc(OC)c5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)c1
InChIInChI=1S/C53H56N6O12/c1-62-45-22-12-20-41(24-45)33-65-48(60)28-58-26-43(54-56-58)35-64-37-47-50(67-30-38-14-6-3-7-15-38)51(68-31-39-16-8-4-9-17-39)52(69-32-40-18-10-5-11-19-40)53(71-47)70-36-44-27-59(57-55-44)29-49(61)66-34-42-21-13-23-46(25-42)63-2/h3-27,47,50-53H,28-37H2,1-2H3/t47-,50-,51+,52-,53+/m1/s1
InChIKeyIABJYHZVQJJRAB-FKGUOMSTSA-N
XLogP6.59
TPSA187.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.06
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate with MolForge

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Related Compounds

1-(2-phenylethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-phenylethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620620
1-(2-naphthalen-2-yloxyethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-naphthalen-2-yloxyethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620830
(2S)-3-(4-hydroxyphenyl)-2-[4-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propanoic acid
CID 53321875
[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 59051674
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
CID 102442996
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate?
The IUPAC name of (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate (CID 164617192) is (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate is COc1cccc(COC(=O)Cn2cc(COC[C@H]3O[C@H](OCc4cn(CC(=O)OCc5cccc(OC)c5)nn4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)nn2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate?
The InChIKey is IABJYHZVQJJRAB-FKGUOMSTSA-N. The full InChI is InChI=1S/C53H56N6O12/c1-62-45-22-12-20-41(24-45)33-65-48(60)28-58-26-43(54-56-58)35-64-37-47-50(67-30-38-14-6-3-7-15-38)51(68-31-39-16-8-4-9-17-39)52(69-32-40-18-10-5-11-19-40)53(71-47)70-36-44-27-59(57-55-44)29-49(61)66-34-42-21-13-23-46(25-42)63-2/h3-27,47,50-53H,28-37H2,1-2H3/t47-,50-,51+,52-,53+/m1/s1.
What are the key properties of (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate?
(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate has a molecular weight of 969.06 g/mol, XLogP of 6.59, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate is sourced from PubChem (CID 164617192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).