[(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

C54H58O12S — CID 87815297

IUPAC[(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
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](C(O)S(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H58O12S/c1-38-20-18-19-31-45(38)67(56,57)52(55)49-47(61-34-41-25-12-5-13-26-41)50(62-35-42-27-14-6-15-28-42)54(66-49)65-48-46(60-33-40-23-10-4-11-24-40)44(37-59-32-39-21-8-3-9-22-39)64-53(58-2)51(48)63-36-43-29-16-7-17-30-43/h3-31,44,46-55H,32-37H2,1-2H3/t44-,46-,47+,48+,49+,50-,51+,52?,53+,54+/m1/s1
InChIKeyUOFXXHKBDVAWQA-HKSZFRIQSA-N
MW931.11 g/mol
LogP8.13
Rot. Bonds22

About [(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

[(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 (PubChem CID 87815297) has the molecular formula C54H58O12S and a molecular weight of 931.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87815297
Molecular FormulaC54H58O12S
Molecular Weight931.11 g/mol
Exact Mass930.36
IUPAC Name[(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
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](C(O)S(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H58O12S/c1-38-20-18-19-31-45(38)67(56,57)52(55)49-47(61-34-41-25-12-5-13-26-41)50(62-35-42-27-14-6-15-28-42)54(66-49)65-48-46(60-33-40-23-10-4-11-24-40)44(37-59-32-39-21-8-3-9-22-39)64-53(58-2)51(48)63-36-43-29-16-7-17-30-43/h3-31,44,46-55H,32-37H2,1-2H3/t44-,46-,47+,48+,49+,50-,51+,52?,53+,54+/m1/s1
InChIKeyUOFXXHKBDVAWQA-HKSZFRIQSA-N
XLogP8.13
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.11
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2S,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10876804
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 102122168
(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,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,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,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
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](C(O)S(=O)(=O)c3ccccc3C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is UOFXXHKBDVAWQA-HKSZFRIQSA-N. The full InChI is InChI=1S/C54H58O12S/c1-38-20-18-19-31-45(38)67(56,57)52(55)49-47(61-34-41-25-12-5-13-26-41)50(62-35-42-27-14-6-15-28-42)54(66-49)65-48-46(60-33-40-23-10-4-11-24-40)44(37-59-32-39-21-8-3-9-22-39)64-53(58-2)51(48)63-36-43-29-16-7-17-30-43/h3-31,44,46-55H,32-37H2,1-2H3/t44-,46-,47+,48+,49+,50-,51+,52?,53+,54+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 931.11 g/mol, XLogP of 8.13, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87815297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).