[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate

C54H58O12S — CID 87815296

IUPAC[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H58O12S/c1-39-20-18-19-31-47(39)67(55,56)63-38-46-49(60-34-42-25-12-5-13-26-42)51(61-35-43-27-14-6-15-28-43)54(65-46)66-50-48(59-33-41-23-10-4-11-24-41)45(37-58-32-40-21-8-3-9-22-40)64-53(57-2)52(50)62-36-44-29-16-7-17-30-44/h3-31,45-46,48-54H,32-38H2,1-2H3/t45-,46-,48-,49+,50+,51-,52+,53+,54-/m1/s1
InChIKeyVWOBBVCNYIBMDG-YQJFRGIQSA-N
MW931.11 g/mol
LogP8.74
Rot. Bonds23

About [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate

[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate (PubChem CID 87815296) has the molecular formula C54H58O12S and a molecular weight of 931.11 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate
PubChem CID87815296
Molecular FormulaC54H58O12S
Molecular Weight931.11 g/mol
Exact Mass930.36
IUPAC Name[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H58O12S/c1-39-20-18-19-31-47(39)67(55,56)63-38-46-49(60-34-42-25-12-5-13-26-42)51(61-35-43-27-14-6-15-28-43)54(65-46)66-50-48(59-33-41-23-10-4-11-24-41)45(37-58-32-40-21-8-3-9-22-40)64-53(57-2)52(50)62-36-44-29-16-7-17-30-44/h3-31,45-46,48-54H,32-38H2,1-2H3/t45-,46-,48-,49+,50+,51-,52+,53+,54-/m1/s1
InChIKeyVWOBBVCNYIBMDG-YQJFRGIQSA-N
XLogP8.74
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.11
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate
CID 87290316
[(2S,3R,4R,5S)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-(2-methylphenyl)sulfonylmethanol
CID 87815297
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10534027
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
(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
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5R,6R)-2-methoxy-4-[(2R,3S,4S,5R)-5-(methylsulfanylmethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 69406824
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate (CID 87815296) is [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COS(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate?
The InChIKey is VWOBBVCNYIBMDG-YQJFRGIQSA-N. The full InChI is InChI=1S/C54H58O12S/c1-39-20-18-19-31-47(39)67(55,56)63-38-46-49(60-34-42-25-12-5-13-26-42)51(61-35-43-27-14-6-15-28-43)54(65-46)66-50-48(59-33-41-23-10-4-11-24-41)45(37-58-32-40-21-8-3-9-22-40)64-53(57-2)52(50)62-36-44-29-16-7-17-30-44/h3-31,45-46,48-54H,32-38H2,1-2H3/t45-,46-,48-,49+,50+,51-,52+,53+,54-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate?
[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate has a molecular weight of 931.11 g/mol, XLogP of 8.74, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 2-methylbenzenesulfonate is sourced from PubChem (CID 87815296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).