(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

C48H54O9S — CID 69406824

IUPAC(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
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](CSC)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H54O9S/c1-49-47-46(54-32-39-26-16-7-17-27-39)44(42(51-29-36-20-10-4-11-21-36)40(55-47)33-50-28-35-18-8-3-9-19-35)57-48-45(53-31-38-24-14-6-15-25-38)43(41(56-48)34-58-2)52-30-37-22-12-5-13-23-37/h3-27,40-48H,28-34H2,1-2H3/t40-,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1
InChIKeyZWMMLKFJYYLLQN-HJAODWKWSA-N
MW807.02 g/mol
LogP8.39
Rot. Bonds21

About (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

(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 (PubChem CID 69406824) has the molecular formula C48H54O9S and a molecular weight of 807.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69406824
Molecular FormulaC48H54O9S
Molecular Weight807.02 g/mol
Exact Mass806.35
IUPAC Name(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
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](CSC)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C48H54O9S/c1-49-47-46(54-32-39-26-16-7-17-27-39)44(42(51-29-36-20-10-4-11-21-36)40(55-47)33-50-28-35-18-8-3-9-19-35)57-48-45(53-31-38-24-14-6-15-25-38)43(41(56-48)34-58-2)52-30-37-22-12-5-13-23-37/h3-27,40-48H,28-34H2,1-2H3/t40-,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1
InChIKeyZWMMLKFJYYLLQN-HJAODWKWSA-N
XLogP8.39
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.02
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(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,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,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](CSC)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZWMMLKFJYYLLQN-HJAODWKWSA-N. The full InChI is InChI=1S/C48H54O9S/c1-49-47-46(54-32-39-26-16-7-17-27-39)44(42(51-29-36-20-10-4-11-21-36)40(55-47)33-50-28-35-18-8-3-9-19-35)57-48-45(53-31-38-24-14-6-15-25-38)43(41(56-48)34-58-2)52-30-37-22-12-5-13-23-37/h3-27,40-48H,28-34H2,1-2H3/t40-,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 807.02 g/mol, XLogP of 8.39, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69406824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).